GENERAL INFO

Title: 000114247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 2
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: -592.045904975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0989 -2.8306 -1.7274 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1002 -72.8832 -78.5941 -25.5615 -4.2404 -5.9852

JOB |

Energies

Energy Value Units
SCF Done: -592.045891875 Eh
Zero-point correction 0.188060 Eh
Thermal correction to Energy 0.200801 Eh
Thermal correction to Enthalpy 0.201746 Eh
Thermal correction to Gibbs Free Energy 0.147599 Eh
Sum of electronic and zero-point Energies -591.857832 Eh
Sum of electronic and thermal Energies -591.845090 Eh
Sum of electronic and thermal Enthalpies -591.844146 Eh
Sum of electronic and thermal Free Energies -591.898293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0078 2.5007 -2.2621 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1186 -72.9253 -80.3651 -24.3938 9.2095 4.4083

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