GENERAL INFO

Title: 000085760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.699684583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6435 -2.5768 0.4316 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7188 -68.2016 -59.1704 -9.9301 -0.3036 -3.8198

JOB |

Energies

Energy Value Units
SCF Done: -477.699687961 Eh
Zero-point correction 0.157072 Eh
Thermal correction to Energy 0.167296 Eh
Thermal correction to Enthalpy 0.168240 Eh
Thermal correction to Gibbs Free Energy 0.119649 Eh
Sum of electronic and zero-point Energies -477.542616 Eh
Sum of electronic and thermal Energies -477.532392 Eh
Sum of electronic and thermal Enthalpies -477.531448 Eh
Sum of electronic and thermal Free Energies -477.580039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7641 2.4848 0.0204 3.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2052 -66.2534 -60.4932 9.4430 2.1942 -5.1581

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