GENERAL INFO

Title: 000025693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.331654378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3068 0.4184 0.2783 17.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3692 -113.0443 -118.1501 20.1313 -5.3658 2.4753

JOB |

Energies

Energy Value Units
SCF Done: -994.331654623 Eh
Zero-point correction 0.367570 Eh
Thermal correction to Energy 0.390110 Eh
Thermal correction to Enthalpy 0.391054 Eh
Thermal correction to Gibbs Free Energy 0.314498 Eh
Sum of electronic and zero-point Energies -993.964084 Eh
Sum of electronic and thermal Energies -993.941545 Eh
Sum of electronic and thermal Enthalpies -993.940601 Eh
Sum of electronic and thermal Free Energies -994.017156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6449 -0.1012 0.0270 16.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
4.8302 -113.0097 -118.3752 20.9438 5.0808 -2.3266

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