GENERAL INFO

Title: 000260553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O3
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: -917.585001644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9054 -6.2575 0.1039 6.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8812 -132.8939 -121.6210 -12.6382 -1.8938 4.3901

JOB |

Energies

Energy Value Units
SCF Done: -917.584976969 Eh
Zero-point correction 0.246059 Eh
Thermal correction to Energy 0.262984 Eh
Thermal correction to Enthalpy 0.263928 Eh
Thermal correction to Gibbs Free Energy 0.199671 Eh
Sum of electronic and zero-point Energies -917.338918 Eh
Sum of electronic and thermal Energies -917.321993 Eh
Sum of electronic and thermal Enthalpies -917.321049 Eh
Sum of electronic and thermal Free Energies -917.385306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9211 -6.2087 -0.7675 6.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9596 -131.7831 -122.7336 12.8981 -0.5127 -5.7418

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