GENERAL INFO

Title: 000092606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.775886811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8050 2.4522 0.0752 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5471 -92.5794 -84.9332 6.9617 -0.3738 -1.4727

JOB |

Energies

Energy Value Units
SCF Done: -581.775915512 Eh
Zero-point correction 0.294936 Eh
Thermal correction to Energy 0.310525 Eh
Thermal correction to Enthalpy 0.311469 Eh
Thermal correction to Gibbs Free Energy 0.251677 Eh
Sum of electronic and zero-point Energies -581.480979 Eh
Sum of electronic and thermal Energies -581.465391 Eh
Sum of electronic and thermal Enthalpies -581.464446 Eh
Sum of electronic and thermal Free Energies -581.524239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7971 -2.4570 -0.1679 3.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7617 -92.5837 -85.1305 -7.1590 -0.1271 -1.8943

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