GENERAL INFO

Title: 000296798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189468
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: -767.512564379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0043 -1.1047 -0.7447 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9251 -110.8412 -106.7017 -4.0608 -0.7608 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -767.512529802 Eh
Zero-point correction 0.252966 Eh
Thermal correction to Energy 0.268538 Eh
Thermal correction to Enthalpy 0.269482 Eh
Thermal correction to Gibbs Free Energy 0.208922 Eh
Sum of electronic and zero-point Energies -767.259564 Eh
Sum of electronic and thermal Energies -767.243992 Eh
Sum of electronic and thermal Enthalpies -767.243047 Eh
Sum of electronic and thermal Free Energies -767.303608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9735 1.3783 -0.0187 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2227 -109.0437 -107.9865 -2.7548 -2.1119 -1.7593

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