GENERAL INFO

Title: 000247824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO2
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: -513.591759583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5032 0.4665 -0.0011 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5521 -63.3047 -66.4159 -6.1702 -0.0300 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -513.591764161 Eh
Zero-point correction 0.133232 Eh
Thermal correction to Energy 0.142681 Eh
Thermal correction to Enthalpy 0.143625 Eh
Thermal correction to Gibbs Free Energy 0.097503 Eh
Sum of electronic and zero-point Energies -513.458533 Eh
Sum of electronic and thermal Energies -513.449083 Eh
Sum of electronic and thermal Enthalpies -513.448139 Eh
Sum of electronic and thermal Free Energies -513.494261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5077 0.4309 0.0012 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6483 -63.4181 -66.4159 6.1090 -0.0031 0.0010

Report data Creative Commons License
This HTML file Creative Commons License