GENERAL INFO

Title: 000129261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -787.114604690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 -2.8862 -2.1170 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1029 -96.6011 -112.2254 -14.5572 -13.0815 -2.1854

JOB |

Energies

Energy Value Units
SCF Done: -787.114581271 Eh
Zero-point correction 0.306534 Eh
Thermal correction to Energy 0.324585 Eh
Thermal correction to Enthalpy 0.325529 Eh
Thermal correction to Gibbs Free Energy 0.258292 Eh
Sum of electronic and zero-point Energies -786.808048 Eh
Sum of electronic and thermal Energies -786.789996 Eh
Sum of electronic and thermal Enthalpies -786.789052 Eh
Sum of electronic and thermal Free Energies -786.856290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7795 -3.0054 1.9638 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5128 -97.1225 -111.9443 14.9416 -12.0661 3.0785

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