GENERAL INFO

Title: 000259359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO3
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: -972.910374385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9432 0.1469 0.4086 1.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9592 -121.8754 -121.6345 -11.6324 1.6814 -4.0606

JOB |

Energies

Energy Value Units
SCF Done: -972.910365366 Eh
Zero-point correction 0.264005 Eh
Thermal correction to Energy 0.281525 Eh
Thermal correction to Enthalpy 0.282470 Eh
Thermal correction to Gibbs Free Energy 0.216686 Eh
Sum of electronic and zero-point Energies -972.646361 Eh
Sum of electronic and thermal Energies -972.628840 Eh
Sum of electronic and thermal Enthalpies -972.627896 Eh
Sum of electronic and thermal Free Energies -972.693679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9374 0.1063 0.4345 1.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7665 -121.1568 -122.7118 -11.6352 0.1552 -4.0259

Report data Creative Commons License
This HTML file Creative Commons License