GENERAL INFO

Title: 000136080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10
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: -424.553407831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0361 -0.2000 -0.0606 0.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8530 -56.4063 -68.7623 0.3515 -0.3707 1.0322

JOB |

Energies

Energy Value Units
SCF Done: -424.553401429 Eh
Zero-point correction 0.172288 Eh
Thermal correction to Energy 0.180606 Eh
Thermal correction to Enthalpy 0.181550 Eh
Thermal correction to Gibbs Free Energy 0.139299 Eh
Sum of electronic and zero-point Energies -424.381114 Eh
Sum of electronic and thermal Energies -424.372796 Eh
Sum of electronic and thermal Enthalpies -424.371852 Eh
Sum of electronic and thermal Free Energies -424.414102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -0.2015 -0.0544 0.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8673 -56.3582 -68.8082 0.3260 -0.4650 0.6258

Report data Creative Commons License
This HTML file Creative Commons License