GENERAL INFO

Title: 000062117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.405819516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1354 -1.1141 -0.6333 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2870 -75.5017 -74.1385 6.3561 2.2539 -3.4321

JOB |

Energies

Energy Value Units
SCF Done: -540.405823140 Eh
Zero-point correction 0.239887 Eh
Thermal correction to Energy 0.252899 Eh
Thermal correction to Enthalpy 0.253843 Eh
Thermal correction to Gibbs Free Energy 0.199569 Eh
Sum of electronic and zero-point Energies -540.165936 Eh
Sum of electronic and thermal Energies -540.152924 Eh
Sum of electronic and thermal Enthalpies -540.151980 Eh
Sum of electronic and thermal Free Energies -540.206254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1147 -1.1226 0.6545 1.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1202 -75.5755 -74.2945 -6.2293 2.3783 3.4904

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