GENERAL INFO

Title: 000186586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 1 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: -1203.68629828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5170 -1.0007 -0.0043 8.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5186 -143.9609 -162.9662 -34.1697 -0.0603 1.1151

JOB |

Energies

Energy Value Units
SCF Done: -1203.68633839 Eh
Zero-point correction 0.342225 Eh
Thermal correction to Energy 0.365077 Eh
Thermal correction to Enthalpy 0.366021 Eh
Thermal correction to Gibbs Free Energy 0.290099 Eh
Sum of electronic and zero-point Energies -1203.344113 Eh
Sum of electronic and thermal Energies -1203.321262 Eh
Sum of electronic and thermal Enthalpies -1203.320318 Eh
Sum of electronic and thermal Free Energies -1203.396240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5300 0.8831 -0.0187 8.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4327 -143.1201 -162.7984 -33.1645 1.6006 -2.2006

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