GENERAL INFO

Title: 000040227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -630.168930616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4772 1.4290 0.1119 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4633 -72.1970 -85.4444 -1.7922 0.5062 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -630.168937730 Eh
Zero-point correction 0.195287 Eh
Thermal correction to Energy 0.207155 Eh
Thermal correction to Enthalpy 0.208099 Eh
Thermal correction to Gibbs Free Energy 0.157185 Eh
Sum of electronic and zero-point Energies -629.973651 Eh
Sum of electronic and thermal Energies -629.961783 Eh
Sum of electronic and thermal Enthalpies -629.960839 Eh
Sum of electronic and thermal Free Energies -630.011752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4498 -1.5160 -0.0173 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2492 -72.1859 -85.4263 1.4473 -0.0696 0.1077

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