GENERAL INFO

Title: /91 91_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475991
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BNO
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: -275.422107471 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8532 0.2966 -1.0637 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6603 -41.9068 -41.0517 -1.0637 5.5423 1.1970

JOB |

Energies

Energy Value Units
SCF Done: -275.422107471 Eh
Zero-point correction 0.147964 Eh
Thermal correction to Energy 0.156759 Eh
Thermal correction to Enthalpy 0.157703 Eh
Thermal correction to Gibbs Free Energy 0.113880 Eh
Sum of electronic and zero-point Energies -275.274144 Eh
Sum of electronic and thermal Energies -275.265349 Eh
Sum of electronic and thermal Enthalpies -275.264404 Eh
Sum of electronic and thermal Free Energies -275.308228 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8532 0.2966 -1.0637 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6603 -41.9068 -41.0517 -1.0637 5.5423 1.1970

JOB |

Energies

Energy Value Units
SCF Done: -275.735000890 Eh

Energy Value Units
HF -275.7350009 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7485 0.2421 -1.0494 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5701 -42.4817 -41.4158 -1.2302 5.2082 1.2283

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