GENERAL INFO

Title: 000062345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44385
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: -464.051172509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 1.3140 -0.0248 1.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5130 -66.2126 -67.9059 4.1247 -0.3554 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -464.051178183 Eh
Zero-point correction 0.214698 Eh
Thermal correction to Energy 0.225319 Eh
Thermal correction to Enthalpy 0.226264 Eh
Thermal correction to Gibbs Free Energy 0.179009 Eh
Sum of electronic and zero-point Energies -463.836480 Eh
Sum of electronic and thermal Energies -463.825859 Eh
Sum of electronic and thermal Enthalpies -463.824915 Eh
Sum of electronic and thermal Free Energies -463.872170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0123 1.3311 0.0133 1.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5331 -66.4589 -67.9035 -4.2071 -0.3367 -0.0883

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