GENERAL INFO

Title: 000065627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1104.51951504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3242 -1.6294 -1.0851 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6318 -148.2106 -145.3452 -1.6998 4.7187 -1.9896

JOB |

Energies

Energy Value Units
SCF Done: -1104.51950672 Eh
Zero-point correction 0.304114 Eh
Thermal correction to Energy 0.325908 Eh
Thermal correction to Enthalpy 0.326852 Eh
Thermal correction to Gibbs Free Energy 0.251173 Eh
Sum of electronic and zero-point Energies -1104.215393 Eh
Sum of electronic and thermal Energies -1104.193599 Eh
Sum of electronic and thermal Enthalpies -1104.192655 Eh
Sum of electronic and thermal Free Energies -1104.268333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3897 1.5345 -1.1401 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7898 -148.0434 -145.5610 0.5859 -4.3186 1.7488

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