GENERAL INFO

Title: 000271721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171820
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: -767.540448114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0907 -3.4123 1.1432 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8070 -107.4420 -104.3129 2.7968 -0.0373 2.1388

JOB |

Energies

Energy Value Units
SCF Done: -767.540427279 Eh
Zero-point correction 0.250579 Eh
Thermal correction to Energy 0.266287 Eh
Thermal correction to Enthalpy 0.267231 Eh
Thermal correction to Gibbs Free Energy 0.205754 Eh
Sum of electronic and zero-point Energies -767.289848 Eh
Sum of electronic and thermal Energies -767.274141 Eh
Sum of electronic and thermal Enthalpies -767.273197 Eh
Sum of electronic and thermal Free Energies -767.334674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1107 -1.2120 -3.3819 3.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9221 -103.3565 -109.3417 -1.6672 -2.7441 -1.0851

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