GENERAL INFO

Title: 000022860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -632.306226127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5642 1.3131 -0.0686 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2908 -84.2330 -87.4347 2.0379 -0.0301 -0.3004

JOB |

Energies

Energy Value Units
SCF Done: -632.306222141 Eh
Zero-point correction 0.225719 Eh
Thermal correction to Energy 0.238251 Eh
Thermal correction to Enthalpy 0.239195 Eh
Thermal correction to Gibbs Free Energy 0.186035 Eh
Sum of electronic and zero-point Energies -632.080503 Eh
Sum of electronic and thermal Energies -632.067971 Eh
Sum of electronic and thermal Enthalpies -632.067027 Eh
Sum of electronic and thermal Free Energies -632.120188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5798 -1.2952 0.0500 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4664 -84.3129 -87.4628 1.5954 -0.1483 0.0129

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