GENERAL INFO

Title: 000104602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -594.293846892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5049 1.3509 -0.1241 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9056 -70.9233 -85.9141 -5.5563 0.0073 2.3996

JOB |

Energies

Energy Value Units
SCF Done: -594.293822982 Eh
Zero-point correction 0.220333 Eh
Thermal correction to Energy 0.232974 Eh
Thermal correction to Enthalpy 0.233918 Eh
Thermal correction to Gibbs Free Energy 0.181092 Eh
Sum of electronic and zero-point Energies -594.073490 Eh
Sum of electronic and thermal Energies -594.060849 Eh
Sum of electronic and thermal Enthalpies -594.059905 Eh
Sum of electronic and thermal Free Energies -594.112731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4436 -1.5400 0.1239 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1560 -71.6119 -85.9359 6.6292 -0.0160 2.3810

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