GENERAL INFO

Title: 000116601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.796081906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0291 -5.1565 -2.4687 5.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3190 -129.9918 -132.1675 6.0802 -4.2714 1.1384

JOB |

Energies

Energy Value Units
SCF Done: -957.796115108 Eh
Zero-point correction 0.363173 Eh
Thermal correction to Energy 0.385120 Eh
Thermal correction to Enthalpy 0.386065 Eh
Thermal correction to Gibbs Free Energy 0.310741 Eh
Sum of electronic and zero-point Energies -957.432942 Eh
Sum of electronic and thermal Energies -957.410995 Eh
Sum of electronic and thermal Enthalpies -957.410051 Eh
Sum of electronic and thermal Free Energies -957.485374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 5.6121 -1.1398 5.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5879 -129.5817 -132.5913 5.8264 5.3051 -0.6363

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