GENERAL INFO

Title: 000096840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 2 O 1
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: -1184.69146135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -3.9625 -0.0022 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0888 -176.1142 -160.4185 0.0080 -0.0009 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1184.69146135 Eh
Zero-point correction 0.360962 Eh
Thermal correction to Energy 0.382129 Eh
Thermal correction to Enthalpy 0.383073 Eh
Thermal correction to Gibbs Free Energy 0.307912 Eh
Sum of electronic and zero-point Energies -1184.330499 Eh
Sum of electronic and thermal Energies -1184.309332 Eh
Sum of electronic and thermal Enthalpies -1184.308388 Eh
Sum of electronic and thermal Free Energies -1184.383549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -3.9625 -0.0002 3.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0887 -176.4639 -160.4185 0.0032 -0.0005 -0.0012

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