GENERAL INFO

Title: 000053735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.443074902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 -4.1951 4.3544 6.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5233 -126.1834 -115.7439 4.0116 7.3040 -7.6040

JOB |

Energies

Energy Value Units
SCF Done: -953.443012123 Eh
Zero-point correction 0.302200 Eh
Thermal correction to Energy 0.322597 Eh
Thermal correction to Enthalpy 0.323541 Eh
Thermal correction to Gibbs Free Energy 0.252225 Eh
Sum of electronic and zero-point Energies -953.140812 Eh
Sum of electronic and thermal Energies -953.120415 Eh
Sum of electronic and thermal Enthalpies -953.119471 Eh
Sum of electronic and thermal Free Energies -953.190787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2914 2.6230 5.4587 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4322 -129.9673 -113.0004 5.5419 -4.4994 3.4112

Report data Creative Commons License
This HTML file Creative Commons License