GENERAL INFO

Title: 000078233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53265
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: -540.420994719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 4.9499 -1.0957 5.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1986 -80.5943 -71.5400 -8.3644 1.4272 2.6972

JOB |

Energies

Energy Value Units
SCF Done: -540.421028240 Eh
Zero-point correction 0.243691 Eh
Thermal correction to Energy 0.254764 Eh
Thermal correction to Enthalpy 0.255708 Eh
Thermal correction to Gibbs Free Energy 0.206950 Eh
Sum of electronic and zero-point Energies -540.177337 Eh
Sum of electronic and thermal Energies -540.166264 Eh
Sum of electronic and thermal Enthalpies -540.165320 Eh
Sum of electronic and thermal Free Energies -540.214078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8660 -5.0811 0.2442 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9187 -81.7844 -70.9045 8.4757 -0.0102 0.8076

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