GENERAL INFO

Title: 000197323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 N 2 O 2
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: -1064.76614695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8059 0.2531 -0.0006 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7813 -133.2505 -146.4327 -36.9868 -0.0018 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1064.76616482 Eh
Zero-point correction 0.250261 Eh
Thermal correction to Energy 0.266979 Eh
Thermal correction to Enthalpy 0.267923 Eh
Thermal correction to Gibbs Free Energy 0.206148 Eh
Sum of electronic and zero-point Energies -1064.515904 Eh
Sum of electronic and thermal Energies -1064.499186 Eh
Sum of electronic and thermal Enthalpies -1064.498241 Eh
Sum of electronic and thermal Free Energies -1064.560017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8043 -0.2704 0.0006 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7379 -132.8141 -146.4331 36.6781 0.0012 -0.0070

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