GENERAL INFO

Title: 000075678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.177645365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6606 1.2013 -1.1301 3.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6781 -67.8240 -74.6963 -1.0647 2.2033 4.1959

JOB |

Energies

Energy Value Units
SCF Done: -539.177598176 Eh
Zero-point correction 0.216113 Eh
Thermal correction to Energy 0.229024 Eh
Thermal correction to Enthalpy 0.229968 Eh
Thermal correction to Gibbs Free Energy 0.176549 Eh
Sum of electronic and zero-point Energies -538.961485 Eh
Sum of electronic and thermal Energies -538.948574 Eh
Sum of electronic and thermal Enthalpies -538.947630 Eh
Sum of electronic and thermal Free Energies -539.001049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 -1.3408 1.3548 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5786 -67.0835 -75.3836 0.3125 -1.3206 3.5721

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