GENERAL INFO

Title: 000221264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O2
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: -855.523276577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7055 -0.4251 -1.7572 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6981 -106.1271 -127.6324 -0.2070 5.0831 -5.0330

JOB |

Energies

Energy Value Units
SCF Done: -855.523261434 Eh
Zero-point correction 0.479301 Eh
Thermal correction to Energy 0.506536 Eh
Thermal correction to Enthalpy 0.507481 Eh
Thermal correction to Gibbs Free Energy 0.418266 Eh
Sum of electronic and zero-point Energies -855.043961 Eh
Sum of electronic and thermal Energies -855.016725 Eh
Sum of electronic and thermal Enthalpies -855.015781 Eh
Sum of electronic and thermal Free Energies -855.104996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6996 -0.2850 1.7905 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8688 -105.8265 -128.1448 1.8086 5.5556 3.8780

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