GENERAL INFO

Title: 000189578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.943377347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6307 0.0109 1.8478 2.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6043 -91.3799 -92.4938 -1.4052 11.0841 7.0380

JOB |

Energies

Energy Value Units
SCF Done: -656.943393110 Eh
Zero-point correction 0.300220 Eh
Thermal correction to Energy 0.316775 Eh
Thermal correction to Enthalpy 0.317719 Eh
Thermal correction to Gibbs Free Energy 0.255534 Eh
Sum of electronic and zero-point Energies -656.643173 Eh
Sum of electronic and thermal Energies -656.626618 Eh
Sum of electronic and thermal Enthalpies -656.625674 Eh
Sum of electronic and thermal Free Energies -656.687859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 -1.3041 -1.2844 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9264 -84.9006 -98.1303 -6.7628 -8.6402 0.0280

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