GENERAL INFO

Title: 000066572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1258.96746393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2306 -1.6292 0.6879 2.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5584 -161.5307 -174.9008 1.6873 0.7594 -7.3469

JOB |

Energies

Energy Value Units
SCF Done: -1258.96750506 Eh
Zero-point correction 0.361122 Eh
Thermal correction to Energy 0.384234 Eh
Thermal correction to Enthalpy 0.385178 Eh
Thermal correction to Gibbs Free Energy 0.306891 Eh
Sum of electronic and zero-point Energies -1258.606383 Eh
Sum of electronic and thermal Energies -1258.583271 Eh
Sum of electronic and thermal Enthalpies -1258.582327 Eh
Sum of electronic and thermal Free Energies -1258.660614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2591 -1.7485 0.0017 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9165 -158.1246 -178.1846 -0.4731 0.1183 -0.0124

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