GENERAL INFO

Title: 000030964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.585325749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1489 -0.5456 -0.3288 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1652 -121.3502 -117.1567 -1.8504 4.4588 -1.4028

JOB |

Energies

Energy Value Units
SCF Done: -879.585295758 Eh
Zero-point correction 0.324806 Eh
Thermal correction to Energy 0.343352 Eh
Thermal correction to Enthalpy 0.344296 Eh
Thermal correction to Gibbs Free Energy 0.277188 Eh
Sum of electronic and zero-point Energies -879.260490 Eh
Sum of electronic and thermal Energies -879.241944 Eh
Sum of electronic and thermal Enthalpies -879.240999 Eh
Sum of electronic and thermal Free Energies -879.308108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -0.4414 -0.3824 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5176 -121.0941 -117.0687 -2.1586 4.3237 -1.7382

Report data Creative Commons License
This HTML file Creative Commons License