GENERAL INFO

Title: 000263356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21NO4
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: -1509.49166495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7666 4.8729 -2.2212 5.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9674 -209.9271 -180.7372 12.6022 -10.0074 -1.4216

JOB |

Energies

Energy Value Units
SCF Done: -1509.49165386 Eh
Zero-point correction 0.425058 Eh
Thermal correction to Energy 0.453907 Eh
Thermal correction to Enthalpy 0.454851 Eh
Thermal correction to Gibbs Free Energy 0.365007 Eh
Sum of electronic and zero-point Energies -1509.066596 Eh
Sum of electronic and thermal Energies -1509.037747 Eh
Sum of electronic and thermal Enthalpies -1509.036803 Eh
Sum of electronic and thermal Free Energies -1509.126647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7122 3.9920 -2.9148 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4435 -205.0252 -179.9236 13.2295 -11.7412 1.1500

Report data Creative Commons License
This HTML file Creative Commons License