GENERAL INFO

Title: 000039011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 1
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: -882.648060615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2650 1.1107 0.2982 1.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8138 -119.0121 -128.3359 9.1057 -10.6865 -0.1988

JOB |

Energies

Energy Value Units
SCF Done: -882.648050020 Eh
Zero-point correction 0.360104 Eh
Thermal correction to Energy 0.379365 Eh
Thermal correction to Enthalpy 0.380309 Eh
Thermal correction to Gibbs Free Energy 0.311839 Eh
Sum of electronic and zero-point Energies -882.287946 Eh
Sum of electronic and thermal Energies -882.268686 Eh
Sum of electronic and thermal Enthalpies -882.267741 Eh
Sum of electronic and thermal Free Energies -882.336211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 -1.0807 -0.3638 1.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3332 -119.1805 -128.9634 -10.2045 8.3872 1.5281

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