GENERAL INFO

Title: 000142221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -1254.41211752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 -4.5102 -0.0017 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5629 -126.0697 -174.8322 0.0430 -1.0620 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1254.41214553 Eh
Zero-point correction 0.285372 Eh
Thermal correction to Energy 0.306573 Eh
Thermal correction to Enthalpy 0.307517 Eh
Thermal correction to Gibbs Free Energy 0.234308 Eh
Sum of electronic and zero-point Energies -1254.126774 Eh
Sum of electronic and thermal Energies -1254.105573 Eh
Sum of electronic and thermal Enthalpies -1254.104628 Eh
Sum of electronic and thermal Free Energies -1254.177838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -4.5100 -0.0022 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0215 -126.0112 -172.3681 -0.0046 -9.8356 -0.0009

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