GENERAL INFO

Title: 000125108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -670.569301452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 -1.4785 -4.6725 5.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6843 -89.9141 -88.0247 -1.6938 -4.6652 -3.2206

JOB |

Energies

Energy Value Units
SCF Done: -670.569261157 Eh
Zero-point correction 0.244900 Eh
Thermal correction to Energy 0.259721 Eh
Thermal correction to Enthalpy 0.260665 Eh
Thermal correction to Gibbs Free Energy 0.201096 Eh
Sum of electronic and zero-point Energies -670.324362 Eh
Sum of electronic and thermal Energies -670.309540 Eh
Sum of electronic and thermal Enthalpies -670.308596 Eh
Sum of electronic and thermal Free Energies -670.368165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 2.6429 4.1512 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1952 -85.5339 -92.3952 -1.5769 -3.6706 0.4353

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