GENERAL INFO

Title: 000015015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3
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: -977.597677071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9786 -0.6202 1.4542 4.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6762 -136.5902 -125.5431 -3.4217 7.6001 6.8445

JOB |

Energies

Energy Value Units
SCF Done: -977.597755878 Eh
Zero-point correction 0.353886 Eh
Thermal correction to Energy 0.372775 Eh
Thermal correction to Enthalpy 0.373719 Eh
Thermal correction to Gibbs Free Energy 0.308116 Eh
Sum of electronic and zero-point Energies -977.243870 Eh
Sum of electronic and thermal Energies -977.224981 Eh
Sum of electronic and thermal Enthalpies -977.224037 Eh
Sum of electronic and thermal Free Energies -977.289640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0140 -0.5536 1.3850 4.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1321 -137.4620 -123.5116 -4.7894 6.6367 4.4378

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