GENERAL INFO

Title: 000292839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191071
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: -767.538940656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 2.3447 0.6975 2.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7071 -107.6786 -103.0942 5.6403 -2.1446 -5.3481

JOB |

Energies

Energy Value Units
SCF Done: -767.538888779 Eh
Zero-point correction 0.251810 Eh
Thermal correction to Energy 0.267655 Eh
Thermal correction to Enthalpy 0.268599 Eh
Thermal correction to Gibbs Free Energy 0.207694 Eh
Sum of electronic and zero-point Energies -767.287079 Eh
Sum of electronic and thermal Energies -767.271233 Eh
Sum of electronic and thermal Enthalpies -767.270289 Eh
Sum of electronic and thermal Free Energies -767.331195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 -2.2329 0.6578 2.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1927 -105.9440 -103.8418 7.0148 0.2106 4.9575

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