GENERAL INFO

Title: 000093732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64949
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: -541.590138380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 -0.8966 -0.5478 1.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7608 -74.1928 -75.6066 7.6590 3.3272 -0.2102

JOB |

Energies

Energy Value Units
SCF Done: -541.590130422 Eh
Zero-point correction 0.259608 Eh
Thermal correction to Energy 0.274714 Eh
Thermal correction to Enthalpy 0.275658 Eh
Thermal correction to Gibbs Free Energy 0.213846 Eh
Sum of electronic and zero-point Energies -541.330522 Eh
Sum of electronic and thermal Energies -541.315416 Eh
Sum of electronic and thermal Enthalpies -541.314472 Eh
Sum of electronic and thermal Free Energies -541.376284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2499 0.9066 0.5371 1.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0064 -74.3013 -75.6053 -7.8618 -3.2904 -0.2611

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