GENERAL INFO

Title: 000299259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.611738499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 -1.3829 1.5045 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7976 -83.0865 -99.3109 -3.1155 3.0040 -0.2845

JOB |

Energies

Energy Value Units
SCF Done: -692.611707782 Eh
Zero-point correction 0.263048 Eh
Thermal correction to Energy 0.277619 Eh
Thermal correction to Enthalpy 0.278563 Eh
Thermal correction to Gibbs Free Energy 0.221329 Eh
Sum of electronic and zero-point Energies -692.348660 Eh
Sum of electronic and thermal Energies -692.334089 Eh
Sum of electronic and thermal Enthalpies -692.333145 Eh
Sum of electronic and thermal Free Energies -692.390379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2790 -1.4559 1.2546 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1783 -82.9569 -99.8186 -3.2269 1.0515 1.3526

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