GENERAL INFO

Title: 000091913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 33 H 21 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: -1548.56156491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2598 -2.5696 1.2177 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1303 -223.9023 -210.1106 -34.2032 15.2311 2.8132

JOB |

Energies

Energy Value Units
SCF Done: -1548.56158925 Eh
Zero-point correction 0.441093 Eh
Thermal correction to Energy 0.469609 Eh
Thermal correction to Enthalpy 0.470553 Eh
Thermal correction to Gibbs Free Energy 0.378857 Eh
Sum of electronic and zero-point Energies -1548.120496 Eh
Sum of electronic and thermal Energies -1548.091981 Eh
Sum of electronic and thermal Enthalpies -1548.091036 Eh
Sum of electronic and thermal Free Energies -1548.182732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3035 2.8311 0.2160 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9573 -223.7848 -211.3336 36.4859 2.5630 -5.9110

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