GENERAL INFO

Title: 000084683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
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: -401.542336734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9066 -0.0005 -0.6075 4.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5136 -45.5847 -56.1642 -0.0020 -0.9188 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -401.542337984 Eh
Zero-point correction 0.146127 Eh
Thermal correction to Energy 0.154408 Eh
Thermal correction to Enthalpy 0.155352 Eh
Thermal correction to Gibbs Free Energy 0.112448 Eh
Sum of electronic and zero-point Energies -401.396211 Eh
Sum of electronic and thermal Energies -401.387930 Eh
Sum of electronic and thermal Enthalpies -401.386986 Eh
Sum of electronic and thermal Free Energies -401.429890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9049 0.0006 -0.6209 4.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1921 -45.5847 -56.1396 -0.0022 0.8702 0.0023

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