GENERAL INFO

Title: 000081179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50144
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: -464.051854926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 0.0040 -1.6944 1.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4376 -61.5016 -71.8928 -0.0030 0.7674 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -464.051828589 Eh
Zero-point correction 0.211931 Eh
Thermal correction to Energy 0.223322 Eh
Thermal correction to Enthalpy 0.224266 Eh
Thermal correction to Gibbs Free Energy 0.174805 Eh
Sum of electronic and zero-point Energies -463.839898 Eh
Sum of electronic and thermal Energies -463.828506 Eh
Sum of electronic and thermal Enthalpies -463.827562 Eh
Sum of electronic and thermal Free Energies -463.877023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 0.0020 1.6818 1.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5551 -61.5014 -72.0820 0.0029 0.2048 -0.0035

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