GENERAL INFO

Title: 000264274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.985937305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3943 -0.3537 0.1201 1.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8082 -107.9606 -95.6389 -11.9637 -4.1393 1.9965

JOB |

Energies

Energy Value Units
SCF Done: -694.985931234 Eh
Zero-point correction 0.305535 Eh
Thermal correction to Energy 0.322401 Eh
Thermal correction to Enthalpy 0.323345 Eh
Thermal correction to Gibbs Free Energy 0.258710 Eh
Sum of electronic and zero-point Energies -694.680396 Eh
Sum of electronic and thermal Energies -694.663531 Eh
Sum of electronic and thermal Enthalpies -694.662586 Eh
Sum of electronic and thermal Free Energies -694.727221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3951 0.3175 0.1918 1.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8323 -106.6792 -96.7363 -12.5873 1.7612 -4.1610

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