GENERAL INFO

Title: 000263320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.39159828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8399 2.5046 -0.5673 5.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2205 -123.3603 -131.2642 7.8481 1.0588 -3.4773

JOB |

Energies

Energy Value Units
SCF Done: -1034.39166085 Eh
Zero-point correction 0.324368 Eh
Thermal correction to Energy 0.343961 Eh
Thermal correction to Enthalpy 0.344905 Eh
Thermal correction to Gibbs Free Energy 0.275717 Eh
Sum of electronic and zero-point Energies -1034.067293 Eh
Sum of electronic and thermal Energies -1034.047700 Eh
Sum of electronic and thermal Enthalpies -1034.046756 Eh
Sum of electronic and thermal Free Energies -1034.115943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9090 2.3892 0.4596 5.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9289 -122.4048 -131.5937 -6.8004 1.0660 2.9930

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