GENERAL INFO

Title: 000169301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102865
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: -540.405099911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 0.7191 -1.3892 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8418 -74.1548 -75.2749 1.3784 -3.3005 1.6754

JOB |

Energies

Energy Value Units
SCF Done: -540.405065702 Eh
Zero-point correction 0.240577 Eh
Thermal correction to Energy 0.253323 Eh
Thermal correction to Enthalpy 0.254267 Eh
Thermal correction to Gibbs Free Energy 0.200755 Eh
Sum of electronic and zero-point Energies -540.164488 Eh
Sum of electronic and thermal Energies -540.151743 Eh
Sum of electronic and thermal Enthalpies -540.150799 Eh
Sum of electronic and thermal Free Energies -540.204311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 -1.0319 -1.1685 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6696 -75.0491 -74.7438 1.5270 2.6796 -1.9225

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