GENERAL INFO

Title: 000143736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77722
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: -540.398716442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 4.3043 -2.0106 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0584 -79.0240 -71.1499 0.0019 -0.0030 3.6001

JOB |

Energies

Energy Value Units
SCF Done: -540.398648987 Eh
Zero-point correction 0.237383 Eh
Thermal correction to Energy 0.250842 Eh
Thermal correction to Enthalpy 0.251786 Eh
Thermal correction to Gibbs Free Energy 0.198555 Eh
Sum of electronic and zero-point Energies -540.161266 Eh
Sum of electronic and thermal Energies -540.147807 Eh
Sum of electronic and thermal Enthalpies -540.146863 Eh
Sum of electronic and thermal Free Energies -540.200094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4108 1.7654 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0594 -79.9439 -70.6992 -0.0022 -0.0017 3.1535

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