GENERAL INFO

Title: 000070293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.730753077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 0.7124 2.0315 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5926 -64.1487 -65.2821 0.9198 3.6839 -0.1917

JOB |

Energies

Energy Value Units
SCF Done: -498.730761234 Eh
Zero-point correction 0.169421 Eh
Thermal correction to Energy 0.178736 Eh
Thermal correction to Enthalpy 0.179681 Eh
Thermal correction to Gibbs Free Energy 0.132715 Eh
Sum of electronic and zero-point Energies -498.561340 Eh
Sum of electronic and thermal Energies -498.552025 Eh
Sum of electronic and thermal Enthalpies -498.551081 Eh
Sum of electronic and thermal Free Energies -498.598046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -0.0358 2.1270 2.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1740 -64.1745 -64.2227 0.1050 3.9517 0.4214

Report data Creative Commons License
This HTML file Creative Commons License