GENERAL INFO

Title: 000081526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.620015725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1423 0.9042 1.0737 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4324 -75.5383 -77.4749 -4.1916 -3.9342 -2.8027

JOB |

Energies

Energy Value Units
SCF Done: -541.620017123 Eh
Zero-point correction 0.263372 Eh
Thermal correction to Energy 0.276642 Eh
Thermal correction to Enthalpy 0.277586 Eh
Thermal correction to Gibbs Free Energy 0.220846 Eh
Sum of electronic and zero-point Energies -541.356645 Eh
Sum of electronic and thermal Energies -541.343375 Eh
Sum of electronic and thermal Enthalpies -541.342431 Eh
Sum of electronic and thermal Free Energies -541.399171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -0.9037 -1.0953 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3798 -75.5715 -77.6352 4.1616 3.9555 -2.8846

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