GENERAL INFO

Title: 000028919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -951.104220127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1140 -4.9926 -0.2507 7.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1568 -117.1341 -121.6979 -10.6863 -0.7672 3.6911

JOB |

Energies

Energy Value Units
SCF Done: -951.104221027 Eh
Zero-point correction 0.262259 Eh
Thermal correction to Energy 0.279522 Eh
Thermal correction to Enthalpy 0.280466 Eh
Thermal correction to Gibbs Free Energy 0.216848 Eh
Sum of electronic and zero-point Energies -950.841962 Eh
Sum of electronic and thermal Energies -950.824700 Eh
Sum of electronic and thermal Enthalpies -950.823755 Eh
Sum of electronic and thermal Free Energies -950.887373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2066 -3.2449 3.6486 7.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4594 -117.2651 -123.8202 -5.9055 7.5293 -1.5231

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