GENERAL INFO

Title: 000181470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -804.404432200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 0.8695 -4.5932 5.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0346 -94.5373 -117.8660 -2.4641 13.8488 5.3746

JOB |

Energies

Energy Value Units
SCF Done: -804.404422974 Eh
Zero-point correction 0.237251 Eh
Thermal correction to Energy 0.251652 Eh
Thermal correction to Enthalpy 0.252596 Eh
Thermal correction to Gibbs Free Energy 0.195577 Eh
Sum of electronic and zero-point Energies -804.167172 Eh
Sum of electronic and thermal Energies -804.152771 Eh
Sum of electronic and thermal Enthalpies -804.151827 Eh
Sum of electronic and thermal Free Energies -804.208846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 0.8779 4.6205 5.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3080 -95.5868 -118.3050 -3.8543 -13.7722 -4.1866

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