GENERAL INFO

Title: 000036644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.063239611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8288 -0.5270 1.0776 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5056 -63.7120 -71.4008 -1.5391 1.5505 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -464.063275172 Eh
Zero-point correction 0.211888 Eh
Thermal correction to Energy 0.223836 Eh
Thermal correction to Enthalpy 0.224780 Eh
Thermal correction to Gibbs Free Energy 0.174083 Eh
Sum of electronic and zero-point Energies -463.851387 Eh
Sum of electronic and thermal Energies -463.839439 Eh
Sum of electronic and thermal Enthalpies -463.838495 Eh
Sum of electronic and thermal Free Energies -463.889192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -0.8119 0.8520 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5075 -64.0984 -71.0287 -1.7578 0.4349 1.9472

Report data Creative Commons License
This HTML file Creative Commons License