GENERAL INFO

Title: 000217721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2
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: -997.067350130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6837 0.1275 -4.6123 6.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8161 -134.9338 -153.7758 3.9028 1.8743 2.8716

JOB |

Energies

Energy Value Units
SCF Done: -997.067275332 Eh
Zero-point correction 0.390987 Eh
Thermal correction to Energy 0.414231 Eh
Thermal correction to Enthalpy 0.415175 Eh
Thermal correction to Gibbs Free Energy 0.333230 Eh
Sum of electronic and zero-point Energies -996.676288 Eh
Sum of electronic and thermal Energies -996.653045 Eh
Sum of electronic and thermal Enthalpies -996.652101 Eh
Sum of electronic and thermal Free Energies -996.734045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0039 4.7600 2.1297 6.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2401 -146.4838 -138.8515 0.9432 4.8819 -6.6317

Report data Creative Commons License
This HTML file Creative Commons License