GENERAL INFO

Title: 000257912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.517898587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 -1.3901 -1.1571 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3954 -96.7367 -103.0208 -20.4841 5.1254 -4.0279

JOB |

Energies

Energy Value Units
SCF Done: -767.517879453 Eh
Zero-point correction 0.251134 Eh
Thermal correction to Energy 0.267235 Eh
Thermal correction to Enthalpy 0.268179 Eh
Thermal correction to Gibbs Free Energy 0.205890 Eh
Sum of electronic and zero-point Energies -767.266745 Eh
Sum of electronic and thermal Energies -767.250644 Eh
Sum of electronic and thermal Enthalpies -767.249700 Eh
Sum of electronic and thermal Free Energies -767.311990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9835 1.8012 1.2467 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4006 -106.1853 -104.2417 18.8961 -2.6777 -1.9825

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