GENERAL INFO

Title: 000020992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14640
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: -952.299918437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3687 -1.4112 -0.4329 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2168 -114.2171 -131.9170 0.6452 -1.0630 6.1522

JOB |

Energies

Energy Value Units
SCF Done: -952.299921050 Eh
Zero-point correction 0.281120 Eh
Thermal correction to Energy 0.300577 Eh
Thermal correction to Enthalpy 0.301521 Eh
Thermal correction to Gibbs Free Energy 0.227868 Eh
Sum of electronic and zero-point Energies -952.018801 Eh
Sum of electronic and thermal Energies -951.999345 Eh
Sum of electronic and thermal Enthalpies -951.998400 Eh
Sum of electronic and thermal Free Energies -952.072053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3614 1.4102 0.4422 1.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1899 -114.0874 -131.8626 -0.6768 0.8340 6.2858

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