GENERAL INFO

Title: 000256066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.348401260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7427 3.0767 -1.1624 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8617 -92.8745 -94.3575 -4.7435 -2.8674 1.9033

JOB |

Energies

Energy Value Units
SCF Done: -654.348380764 Eh
Zero-point correction 0.241793 Eh
Thermal correction to Energy 0.256394 Eh
Thermal correction to Enthalpy 0.257339 Eh
Thermal correction to Gibbs Free Energy 0.198631 Eh
Sum of electronic and zero-point Energies -654.106588 Eh
Sum of electronic and thermal Energies -654.091986 Eh
Sum of electronic and thermal Enthalpies -654.091042 Eh
Sum of electronic and thermal Free Energies -654.149750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 3.1516 1.1629 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3441 -93.7463 -94.9487 2.3373 -1.8641 -1.4743

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