GENERAL INFO

Title: 000060379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 3
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: -1072.20279604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3599 1.0199 3.2691 7.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4274 -126.1425 -146.1966 0.2229 -0.4600 -8.4467

JOB |

Energies

Energy Value Units
SCF Done: -1072.20277478 Eh
Zero-point correction 0.395887 Eh
Thermal correction to Energy 0.420338 Eh
Thermal correction to Enthalpy 0.421282 Eh
Thermal correction to Gibbs Free Energy 0.337218 Eh
Sum of electronic and zero-point Energies -1071.806888 Eh
Sum of electronic and thermal Energies -1071.782437 Eh
Sum of electronic and thermal Enthalpies -1071.781493 Eh
Sum of electronic and thermal Free Energies -1071.865557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4009 -0.1023 3.3459 7.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9606 -126.1901 -146.4718 -1.4420 -0.9588 8.1992

Report data Creative Commons License
This HTML file Creative Commons License