GENERAL INFO

Title: 000220297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -401.566673700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1418 2.4048 1.6178 6.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2860 -56.6990 -50.8525 -0.9549 -1.4577 -2.1570

JOB |

Energies

Energy Value Units
SCF Done: -401.566690276 Eh
Zero-point correction 0.146137 Eh
Thermal correction to Energy 0.154538 Eh
Thermal correction to Enthalpy 0.155482 Eh
Thermal correction to Gibbs Free Energy 0.112796 Eh
Sum of electronic and zero-point Energies -401.420553 Eh
Sum of electronic and thermal Energies -401.412152 Eh
Sum of electronic and thermal Enthalpies -401.411208 Eh
Sum of electronic and thermal Free Energies -401.453894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1471 -2.3757 1.6405 6.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8195 -56.9165 -50.7398 -1.2750 1.8889 1.9482

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