GENERAL INFO

Title: 000100280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -913.097760145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 -1.8119 0.1417 3.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6507 -112.5822 -113.2727 -6.6606 0.7083 4.1766

JOB |

Energies

Energy Value Units
SCF Done: -913.097842908 Eh
Zero-point correction 0.255706 Eh
Thermal correction to Energy 0.272902 Eh
Thermal correction to Enthalpy 0.273846 Eh
Thermal correction to Gibbs Free Energy 0.210338 Eh
Sum of electronic and zero-point Energies -912.842137 Eh
Sum of electronic and thermal Energies -912.824941 Eh
Sum of electronic and thermal Enthalpies -912.823997 Eh
Sum of electronic and thermal Free Energies -912.887504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9210 -2.3489 -0.3454 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1419 -117.1770 -111.7968 -4.4502 -1.4015 3.1974

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