GENERAL INFO

Title: 000136803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -515.720104516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1960 3.4171 0.1789 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2998 -67.1535 -74.1895 8.0132 -0.0721 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -515.720105868 Eh
Zero-point correction 0.163022 Eh
Thermal correction to Energy 0.173157 Eh
Thermal correction to Enthalpy 0.174102 Eh
Thermal correction to Gibbs Free Energy 0.125955 Eh
Sum of electronic and zero-point Energies -515.557084 Eh
Sum of electronic and thermal Energies -515.546948 Eh
Sum of electronic and thermal Enthalpies -515.546004 Eh
Sum of electronic and thermal Free Energies -515.594151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2371 3.4192 0.0037 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1433 -67.3774 -74.1687 7.5116 0.0028 -0.0092

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