GENERAL INFO

Title: 000145404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79362
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: -463.985485772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 -0.6530 -1.1680 1.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0279 -63.6404 -67.6099 0.4568 -3.0392 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -463.985448058 Eh
Zero-point correction 0.213688 Eh
Thermal correction to Energy 0.224146 Eh
Thermal correction to Enthalpy 0.225090 Eh
Thermal correction to Gibbs Free Energy 0.177738 Eh
Sum of electronic and zero-point Energies -463.771760 Eh
Sum of electronic and thermal Energies -463.761302 Eh
Sum of electronic and thermal Enthalpies -463.760358 Eh
Sum of electronic and thermal Free Energies -463.807710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9124 0.8441 1.0216 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8029 -63.7475 -67.8272 0.1739 2.5431 -0.8461

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