GENERAL INFO

Title: 000284139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.251282158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5551 -2.8259 -1.8264 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9987 -87.0464 -91.8572 0.3428 -2.4766 -4.3640

JOB |

Energies

Energy Value Units
SCF Done: -616.251246610 Eh
Zero-point correction 0.239158 Eh
Thermal correction to Energy 0.250890 Eh
Thermal correction to Enthalpy 0.251834 Eh
Thermal correction to Gibbs Free Energy 0.199334 Eh
Sum of electronic and zero-point Energies -616.012088 Eh
Sum of electronic and thermal Energies -616.000357 Eh
Sum of electronic and thermal Enthalpies -615.999413 Eh
Sum of electronic and thermal Free Energies -616.051913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5180 -3.2530 0.8839 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8455 -90.3513 -88.9259 0.4570 -1.7493 4.7969

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