GENERAL INFO

Title: 000097696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -858.725053617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 -3.6820 -2.0184 4.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1579 -104.9639 -114.6355 5.0456 0.6951 -5.3588

JOB |

Energies

Energy Value Units
SCF Done: -858.725045788 Eh
Zero-point correction 0.246231 Eh
Thermal correction to Energy 0.262530 Eh
Thermal correction to Enthalpy 0.263474 Eh
Thermal correction to Gibbs Free Energy 0.202580 Eh
Sum of electronic and zero-point Energies -858.478815 Eh
Sum of electronic and thermal Energies -858.462515 Eh
Sum of electronic and thermal Enthalpies -858.461571 Eh
Sum of electronic and thermal Free Energies -858.522466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -3.5812 2.1278 4.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0099 -103.7879 -115.0717 -6.3585 1.0411 5.1369

Report data Creative Commons License
This HTML file Creative Commons License