GENERAL INFO

Title: 000082423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -555.009591793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3989 -3.6841 1.2401 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6394 -74.9895 -79.1605 7.9279 -4.1102 3.5277

JOB |

Energies

Energy Value Units
SCF Done: -555.009559084 Eh
Zero-point correction 0.192331 Eh
Thermal correction to Energy 0.203242 Eh
Thermal correction to Enthalpy 0.204186 Eh
Thermal correction to Gibbs Free Energy 0.155456 Eh
Sum of electronic and zero-point Energies -554.817228 Eh
Sum of electronic and thermal Energies -554.806317 Eh
Sum of electronic and thermal Enthalpies -554.805373 Eh
Sum of electronic and thermal Free Energies -554.854103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 3.6199 1.3274 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7163 -75.4198 -79.7542 6.7624 3.5138 -4.0327

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