GENERAL INFO

Title: 000076323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48901
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: -858.738449796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4053 -4.5110 -2.4106 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6214 -117.6913 -107.0123 0.7202 2.3071 1.1883

JOB |

Energies

Energy Value Units
SCF Done: -858.738389919 Eh
Zero-point correction 0.245085 Eh
Thermal correction to Energy 0.261897 Eh
Thermal correction to Enthalpy 0.262841 Eh
Thermal correction to Gibbs Free Energy 0.194702 Eh
Sum of electronic and zero-point Energies -858.493305 Eh
Sum of electronic and thermal Energies -858.476493 Eh
Sum of electronic and thermal Enthalpies -858.475549 Eh
Sum of electronic and thermal Free Energies -858.543688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6417 -5.0165 0.5266 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7148 -112.1118 -111.4331 2.2963 1.3038 5.2327

Report data Creative Commons License
This HTML file Creative Commons License