GENERAL INFO

Title: 000037179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23355
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: -882.678742471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1079 -5.0747 1.0018 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0713 -118.3558 -126.3875 -10.0199 2.4810 -1.5223

JOB |

Energies

Energy Value Units
SCF Done: -882.678787434 Eh
Zero-point correction 0.364673 Eh
Thermal correction to Energy 0.382577 Eh
Thermal correction to Enthalpy 0.383522 Eh
Thermal correction to Gibbs Free Energy 0.317721 Eh
Sum of electronic and zero-point Energies -882.314115 Eh
Sum of electronic and thermal Energies -882.296210 Eh
Sum of electronic and thermal Enthalpies -882.295266 Eh
Sum of electronic and thermal Free Energies -882.361067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 5.1719 0.1274 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9098 -118.4735 -126.6607 11.3900 -0.0867 0.3231

Report data Creative Commons License
This HTML file Creative Commons License