GENERAL INFO

Title: 000223830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131482
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: -767.507776867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6013 -3.3414 -2.2206 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5562 -97.6710 -110.6484 2.3634 -4.1934 -4.8207

JOB |

Energies

Energy Value Units
SCF Done: -767.507778893 Eh
Zero-point correction 0.251290 Eh
Thermal correction to Energy 0.267569 Eh
Thermal correction to Enthalpy 0.268513 Eh
Thermal correction to Gibbs Free Energy 0.204312 Eh
Sum of electronic and zero-point Energies -767.256489 Eh
Sum of electronic and thermal Energies -767.240210 Eh
Sum of electronic and thermal Enthalpies -767.239266 Eh
Sum of electronic and thermal Free Energies -767.303467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 -3.2299 2.3913 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5791 -96.9395 -111.4640 -2.5182 -4.0221 4.2145

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