GENERAL INFO

Title: 000113099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -708.667870148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8245 2.9247 -0.3653 9.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9685 -81.5349 -95.3240 -8.4462 -0.5495 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -708.667891870 Eh
Zero-point correction 0.255000 Eh
Thermal correction to Energy 0.268842 Eh
Thermal correction to Enthalpy 0.269786 Eh
Thermal correction to Gibbs Free Energy 0.214921 Eh
Sum of electronic and zero-point Energies -708.412892 Eh
Sum of electronic and thermal Energies -708.399050 Eh
Sum of electronic and thermal Enthalpies -708.398106 Eh
Sum of electronic and thermal Free Energies -708.452971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7641 3.1089 -0.2905 9.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4825 -82.0317 -95.3403 -9.3882 -0.5640 0.0505

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