GENERAL INFO

Title: 000126523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 4
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: -1034.41143278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0045 -3.5570 4.8833 7.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7783 -111.4803 -140.1076 -15.9663 -1.8584 1.7574

JOB |

Energies

Energy Value Units
SCF Done: -1034.41140872 Eh
Zero-point correction 0.321105 Eh
Thermal correction to Energy 0.341046 Eh
Thermal correction to Enthalpy 0.341990 Eh
Thermal correction to Gibbs Free Energy 0.271800 Eh
Sum of electronic and zero-point Energies -1034.090303 Eh
Sum of electronic and thermal Energies -1034.070363 Eh
Sum of electronic and thermal Enthalpies -1034.069419 Eh
Sum of electronic and thermal Free Energies -1034.139609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3574 -4.4231 4.6581 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0192 -118.0902 -139.4878 -19.0162 -2.5212 2.7452

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