GENERAL INFO

Title: 000094069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1217.57576371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6927 -1.5307 0.9649 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8223 -130.3183 -159.9427 1.4314 8.7600 0.8325

JOB |

Energies

Energy Value Units
SCF Done: -1217.57572281 Eh
Zero-point correction 0.302948 Eh
Thermal correction to Energy 0.323991 Eh
Thermal correction to Enthalpy 0.324935 Eh
Thermal correction to Gibbs Free Energy 0.252255 Eh
Sum of electronic and zero-point Energies -1217.272775 Eh
Sum of electronic and thermal Energies -1217.251732 Eh
Sum of electronic and thermal Enthalpies -1217.250788 Eh
Sum of electronic and thermal Free Energies -1217.323468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7055 1.4502 -1.0625 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3899 -130.4438 -160.0418 -2.4006 -8.5784 -1.0087

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