GENERAL INFO

Title: 000200488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 2
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: -880.530242806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 2.3950 0.0030 3.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2921 -108.4213 -136.6682 10.1011 0.0033 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -880.530246684 Eh
Zero-point correction 0.249337 Eh
Thermal correction to Energy 0.264175 Eh
Thermal correction to Enthalpy 0.265119 Eh
Thermal correction to Gibbs Free Energy 0.206191 Eh
Sum of electronic and zero-point Energies -880.280910 Eh
Sum of electronic and thermal Energies -880.266072 Eh
Sum of electronic and thermal Enthalpies -880.265128 Eh
Sum of electronic and thermal Free Energies -880.324055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2574 2.3875 -0.0046 3.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3002 -108.4731 -136.6682 -10.0046 0.0090 -0.0438

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