GENERAL INFO

Title: /98 98_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476133
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H31BNO5
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1082.96211055 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0691 -3.6607 -6.2619 7.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9593 -142.2006 -145.8170 9.6798 4.4859 -9.0385

JOB |

Energies

Energy Value Units
SCF Done: -1082.96211055 Eh
Zero-point correction 0.473618 Eh
Thermal correction to Energy 0.500084 Eh
Thermal correction to Enthalpy 0.501028 Eh
Thermal correction to Gibbs Free Energy 0.412722 Eh
Sum of electronic and zero-point Energies -1082.488493 Eh
Sum of electronic and thermal Energies -1082.462027 Eh
Sum of electronic and thermal Enthalpies -1082.461083 Eh
Sum of electronic and thermal Free Energies -1082.549388 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0691 -3.6607 -6.2619 7.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9593 -142.2006 -145.8170 9.6798 4.4859 -9.0385

JOB |

Energies

Energy Value Units
SCF Done: -1084.15874092 Eh

Energy Value Units
HF -1084.1587409 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1257 -3.6770 -6.1081 7.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7030 -144.1630 -146.2248 9.9298 3.7737 -8.9001

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