GENERAL INFO

Title: 000157214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 N 2 O 3
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: -1375.44701632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2980 0.5287 1.5368 5.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7287 -180.9088 -179.8485 11.8771 17.1840 -7.2053

JOB |

Energies

Energy Value Units
SCF Done: -1375.44693642 Eh
Zero-point correction 0.419008 Eh
Thermal correction to Energy 0.445898 Eh
Thermal correction to Enthalpy 0.446842 Eh
Thermal correction to Gibbs Free Energy 0.359103 Eh
Sum of electronic and zero-point Energies -1375.027929 Eh
Sum of electronic and thermal Energies -1375.001039 Eh
Sum of electronic and thermal Enthalpies -1375.000095 Eh
Sum of electronic and thermal Free Energies -1375.087833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0288 0.6811 2.2276 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4326 -183.0425 -180.9088 14.3836 15.0702 -7.6225

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