GENERAL INFO

Title: 000069877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49608
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: -541.602739531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 1.3922 0.9650 1.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8745 -76.7506 -74.5999 4.1537 3.2880 -3.2271

JOB |

Energies

Energy Value Units
SCF Done: -541.602773633 Eh
Zero-point correction 0.264537 Eh
Thermal correction to Energy 0.277523 Eh
Thermal correction to Enthalpy 0.278468 Eh
Thermal correction to Gibbs Free Energy 0.223299 Eh
Sum of electronic and zero-point Energies -541.338237 Eh
Sum of electronic and thermal Energies -541.325250 Eh
Sum of electronic and thermal Enthalpies -541.324306 Eh
Sum of electronic and thermal Free Energies -541.379474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.4275 0.9385 1.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7597 -77.0898 -74.4162 4.0170 3.2563 -3.2361

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