GENERAL INFO

Title: 000231891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.182690734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7887 1.8444 1.1998 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8193 -89.4288 -100.8680 -1.5543 -6.3584 1.8243

JOB |

Energies

Energy Value Units
SCF Done: -696.182685685 Eh
Zero-point correction 0.328691 Eh
Thermal correction to Energy 0.346960 Eh
Thermal correction to Enthalpy 0.347904 Eh
Thermal correction to Gibbs Free Energy 0.281258 Eh
Sum of electronic and zero-point Energies -695.853995 Eh
Sum of electronic and thermal Energies -695.835726 Eh
Sum of electronic and thermal Enthalpies -695.834782 Eh
Sum of electronic and thermal Free Energies -695.901428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7510 1.8784 -1.2026 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5379 -89.2456 -100.4952 1.9738 -6.8880 -1.9935

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