GENERAL INFO

Title: 000154300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1181.76056922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.7519 0.0002 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7444 -144.1790 -143.5659 -0.0003 -1.8179 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1181.76056273 Eh
Zero-point correction 0.337128 Eh
Thermal correction to Energy 0.360794 Eh
Thermal correction to Enthalpy 0.361738 Eh
Thermal correction to Gibbs Free Energy 0.284466 Eh
Sum of electronic and zero-point Energies -1181.423434 Eh
Sum of electronic and thermal Energies -1181.399769 Eh
Sum of electronic and thermal Enthalpies -1181.398825 Eh
Sum of electronic and thermal Free Energies -1181.476096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.7517 0.0000 4.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8509 -145.1068 -143.4603 0.0001 -1.8662 0.0000

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