GENERAL INFO

Title: 000265508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO2
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: -589.696869936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2221 -1.6834 0.0031 1.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6758 -90.5595 -74.4963 1.0582 0.0038 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -589.696918264 Eh
Zero-point correction 0.144251 Eh
Thermal correction to Energy 0.154084 Eh
Thermal correction to Enthalpy 0.155028 Eh
Thermal correction to Gibbs Free Energy 0.108645 Eh
Sum of electronic and zero-point Energies -589.552667 Eh
Sum of electronic and thermal Energies -589.542834 Eh
Sum of electronic and thermal Enthalpies -589.541890 Eh
Sum of electronic and thermal Free Energies -589.588273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 1.6739 0.0031 1.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6590 -90.6596 -74.4970 -0.0340 -0.0038 0.0006

Report data Creative Commons License
This HTML file Creative Commons License