GENERAL INFO

Title: 000152562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1104.32216789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1891 0.0044 -1.7009 2.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9693 -125.9712 -133.1551 0.0134 2.4563 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -1104.32216218 Eh
Zero-point correction 0.291473 Eh
Thermal correction to Energy 0.310546 Eh
Thermal correction to Enthalpy 0.311491 Eh
Thermal correction to Gibbs Free Energy 0.244102 Eh
Sum of electronic and zero-point Energies -1104.030690 Eh
Sum of electronic and thermal Energies -1104.011616 Eh
Sum of electronic and thermal Enthalpies -1104.010672 Eh
Sum of electronic and thermal Free Energies -1104.078061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2004 -0.0066 1.6930 2.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6972 -125.9711 -133.1375 -0.0462 -2.0692 -0.0410

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