GENERAL INFO

Title: 000231648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.59316523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2303 -0.9930 -1.3309 2.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6713 -124.1532 -136.7306 2.5134 -7.3961 -3.9460

JOB |

Energies

Energy Value Units
SCF Done: -1035.59314832 Eh
Zero-point correction 0.343015 Eh
Thermal correction to Energy 0.365042 Eh
Thermal correction to Enthalpy 0.365986 Eh
Thermal correction to Gibbs Free Energy 0.290569 Eh
Sum of electronic and zero-point Energies -1035.250133 Eh
Sum of electronic and thermal Energies -1035.228107 Eh
Sum of electronic and thermal Enthalpies -1035.227162 Eh
Sum of electronic and thermal Free Energies -1035.302580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4132 1.1442 -0.9810 2.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6471 -125.9024 -135.4323 2.6323 5.2741 6.6915

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