GENERAL INFO

Title: 000095542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60863
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: -464.047713947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 -0.8057 1.2829 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2820 -64.3218 -65.7134 2.8153 -1.7657 -2.7605

JOB |

Energies

Energy Value Units
SCF Done: -464.047711504 Eh
Zero-point correction 0.213546 Eh
Thermal correction to Energy 0.225040 Eh
Thermal correction to Enthalpy 0.225984 Eh
Thermal correction to Gibbs Free Energy 0.175029 Eh
Sum of electronic and zero-point Energies -463.834165 Eh
Sum of electronic and thermal Energies -463.822672 Eh
Sum of electronic and thermal Enthalpies -463.821728 Eh
Sum of electronic and thermal Free Energies -463.872682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 0.0983 1.5192 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6821 -66.9451 -62.9132 1.6491 2.7177 2.1130

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