GENERAL INFO

Title: 000070507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47031
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: -464.066147082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7454 -0.2565 -0.0120 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5572 -63.8057 -70.5768 3.7141 0.6604 1.5133

JOB |

Energies

Energy Value Units
SCF Done: -464.066139333 Eh
Zero-point correction 0.213199 Eh
Thermal correction to Energy 0.224783 Eh
Thermal correction to Enthalpy 0.225727 Eh
Thermal correction to Gibbs Free Energy 0.176141 Eh
Sum of electronic and zero-point Energies -463.852940 Eh
Sum of electronic and thermal Energies -463.841356 Eh
Sum of electronic and thermal Enthalpies -463.840412 Eh
Sum of electronic and thermal Free Energies -463.889999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7457 -0.2502 -0.0420 1.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5669 -64.2518 -70.1783 3.4721 1.1280 2.1967

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