GENERAL INFO

Title: 000019449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.234449093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1088 0.3130 1.2539 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7628 -110.6770 -121.3026 10.2905 20.1942 1.7738

JOB |

Energies

Energy Value Units
SCF Done: -952.234456549 Eh
Zero-point correction 0.275568 Eh
Thermal correction to Energy 0.296821 Eh
Thermal correction to Enthalpy 0.297765 Eh
Thermal correction to Gibbs Free Energy 0.221954 Eh
Sum of electronic and zero-point Energies -951.958889 Eh
Sum of electronic and thermal Energies -951.937635 Eh
Sum of electronic and thermal Enthalpies -951.936691 Eh
Sum of electronic and thermal Free Energies -952.012502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0711 0.4162 -1.2862 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8788 -109.7708 -120.7828 -10.7136 19.6471 -2.5135

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