GENERAL INFO

Title: 000061122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 4
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: -1056.35989753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9533 0.8810 3.2690 4.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4929 -130.5083 -134.6905 -8.7747 -4.9030 6.6573

JOB |

Energies

Energy Value Units
SCF Done: -1056.35974522 Eh
Zero-point correction 0.422873 Eh
Thermal correction to Energy 0.447244 Eh
Thermal correction to Enthalpy 0.448188 Eh
Thermal correction to Gibbs Free Energy 0.364083 Eh
Sum of electronic and zero-point Energies -1055.936872 Eh
Sum of electronic and thermal Energies -1055.912501 Eh
Sum of electronic and thermal Enthalpies -1055.911557 Eh
Sum of electronic and thermal Free Energies -1055.995662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9451 -1.3548 -3.1099 4.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7431 -128.3514 -136.9090 8.9379 3.1204 5.4336

Report data Creative Commons License
This HTML file Creative Commons License