GENERAL INFO

Title: 000098005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.837765187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5783 -0.4875 -0.2814 0.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5364 -60.3602 -66.2620 0.2917 -3.8791 -4.0660

JOB |

Energies

Energy Value Units
SCF Done: -478.837751286 Eh
Zero-point correction 0.178140 Eh
Thermal correction to Energy 0.188042 Eh
Thermal correction to Enthalpy 0.188987 Eh
Thermal correction to Gibbs Free Energy 0.142713 Eh
Sum of electronic and zero-point Energies -478.659611 Eh
Sum of electronic and thermal Energies -478.649709 Eh
Sum of electronic and thermal Enthalpies -478.648765 Eh
Sum of electronic and thermal Free Energies -478.695038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 0.4845 -0.2777 0.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3129 -60.5482 -66.1723 0.3020 3.8477 4.1174

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