GENERAL INFO

Title: 000215666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O
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: -882.697699501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2975 -0.6600 -3.4429 4.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9569 -110.8616 -133.1210 3.0682 -8.2496 -3.7333

JOB |

Energies

Energy Value Units
SCF Done: -882.697702812 Eh
Zero-point correction 0.361475 Eh
Thermal correction to Energy 0.380177 Eh
Thermal correction to Enthalpy 0.381121 Eh
Thermal correction to Gibbs Free Energy 0.314513 Eh
Sum of electronic and zero-point Energies -882.336228 Eh
Sum of electronic and thermal Energies -882.317526 Eh
Sum of electronic and thermal Enthalpies -882.316582 Eh
Sum of electronic and thermal Free Energies -882.383190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7448 -1.5095 -3.4993 4.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4436 -116.8049 -133.9377 5.9928 -7.4657 1.9050

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