GENERAL INFO

Title: /91 91_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475992
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: -275.379710222 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7617 -0.9911 -3.2509 4.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0713 -33.8814 -40.7329 -4.8178 -12.1931 1.9481

JOB |

Energies

Energy Value Units
SCF Done: -275.379710222 Eh
Zero-point correction 0.145668 Eh
Thermal correction to Energy 0.155699 Eh
Thermal correction to Enthalpy 0.156643 Eh
Thermal correction to Gibbs Free Energy 0.110137 Eh
Sum of electronic and zero-point Energies -275.234042 Eh
Sum of electronic and thermal Energies -275.224011 Eh
Sum of electronic and thermal Enthalpies -275.223067 Eh
Sum of electronic and thermal Free Energies -275.269573 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7617 -0.9911 -3.2509 4.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0713 -33.8814 -40.7329 -4.8178 -12.1931 1.9481

JOB |

Energies

Energy Value Units
SCF Done: -275.694697983 Eh

Energy Value Units
HF -275.694698 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7305 -0.8759 -3.1639 4.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8450 -34.6622 -41.1292 -4.3011 -11.8261 1.9664

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