GENERAL INFO

Title: 000001900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 3
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: -920.018155152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4956 -1.3782 -2.2270 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6141 -115.5525 -127.7611 -3.3645 -10.5309 7.2734

JOB |

Energies

Energy Value Units
SCF Done: -920.018172788 Eh
Zero-point correction 0.294007 Eh
Thermal correction to Energy 0.310882 Eh
Thermal correction to Enthalpy 0.311826 Eh
Thermal correction to Gibbs Free Energy 0.250046 Eh
Sum of electronic and zero-point Energies -919.724166 Eh
Sum of electronic and thermal Energies -919.707291 Eh
Sum of electronic and thermal Enthalpies -919.706347 Eh
Sum of electronic and thermal Free Energies -919.768127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 -1.3723 -2.2434 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9225 -115.5688 -127.5838 -2.7928 -10.4537 7.1227

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