GENERAL INFO

Title: 000285651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179106
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: -767.522036548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8536 -3.7098 0.6767 3.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1856 -82.4385 -110.5905 13.6994 -2.0272 1.0538

JOB |

Energies

Energy Value Units
SCF Done: -767.521999215 Eh
Zero-point correction 0.253845 Eh
Thermal correction to Energy 0.269047 Eh
Thermal correction to Enthalpy 0.269991 Eh
Thermal correction to Gibbs Free Energy 0.211552 Eh
Sum of electronic and zero-point Energies -767.268155 Eh
Sum of electronic and thermal Energies -767.252953 Eh
Sum of electronic and thermal Enthalpies -767.252008 Eh
Sum of electronic and thermal Free Energies -767.310447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0998 -3.7959 0.7312 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1055 -88.8256 -110.4197 15.3256 -2.5491 0.4511

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