GENERAL INFO

Title: 000011500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7168
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: -478.918804309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 2.0183 -3.0901 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2484 -60.9556 -68.8671 4.0707 -8.9084 4.3799

JOB |

Energies

Energy Value Units
SCF Done: -478.918795167 Eh
Zero-point correction 0.180422 Eh
Thermal correction to Energy 0.191108 Eh
Thermal correction to Enthalpy 0.192052 Eh
Thermal correction to Gibbs Free Energy 0.141648 Eh
Sum of electronic and zero-point Energies -478.738373 Eh
Sum of electronic and thermal Energies -478.727687 Eh
Sum of electronic and thermal Enthalpies -478.726743 Eh
Sum of electronic and thermal Free Energies -478.777147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5264 -0.2278 -3.6199 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6571 -59.1766 -70.0152 -0.8075 9.5086 0.7947

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