GENERAL INFO

Title: 000177182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 6
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: -1275.58866788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4296 4.9250 1.9584 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0042 -159.5004 -154.0745 24.1598 -4.2368 2.8610

JOB |

Energies

Energy Value Units
SCF Done: -1275.58862993 Eh
Zero-point correction 0.311739 Eh
Thermal correction to Energy 0.333091 Eh
Thermal correction to Enthalpy 0.334035 Eh
Thermal correction to Gibbs Free Energy 0.261800 Eh
Sum of electronic and zero-point Energies -1275.276891 Eh
Sum of electronic and thermal Energies -1275.255539 Eh
Sum of electronic and thermal Enthalpies -1275.254595 Eh
Sum of electronic and thermal Free Energies -1275.326830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6677 4.7696 1.6432 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8356 -156.2105 -154.4405 23.5719 -5.6153 3.4405

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