GENERAL INFO

Title: 000235143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.650854545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -3.0753 0.0005 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8999 -85.7460 -103.9801 -3.5110 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -782.650854658 Eh
Zero-point correction 0.234583 Eh
Thermal correction to Energy 0.250013 Eh
Thermal correction to Enthalpy 0.250957 Eh
Thermal correction to Gibbs Free Energy 0.191025 Eh
Sum of electronic and zero-point Energies -782.416271 Eh
Sum of electronic and thermal Energies -782.400842 Eh
Sum of electronic and thermal Enthalpies -782.399898 Eh
Sum of electronic and thermal Free Energies -782.459829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3586 3.0737 0.0005 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0856 -85.6344 -103.9801 -4.1934 0.0005 0.0000

Report data Creative Commons License
This HTML file Creative Commons License