GENERAL INFO

Title: 000296002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.33118377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1800 -0.1040 -3.5907 12.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2211 -131.4214 -122.3523 -1.0441 0.2181 1.1054

JOB |

Energies

Energy Value Units
SCF Done: -1028.33121515 Eh
Zero-point correction 0.291772 Eh
Thermal correction to Energy 0.312565 Eh
Thermal correction to Enthalpy 0.313510 Eh
Thermal correction to Gibbs Free Energy 0.239369 Eh
Sum of electronic and zero-point Energies -1028.039443 Eh
Sum of electronic and thermal Energies -1028.018650 Eh
Sum of electronic and thermal Enthalpies -1028.017706 Eh
Sum of electronic and thermal Free Energies -1028.091846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1978 3.5303 -0.0048 12.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4914 -121.4466 -131.5061 1.0384 0.1395 -0.0242

Report data Creative Commons License
This HTML file Creative Commons License