GENERAL INFO

Title: 000003133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1035.54296491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1476 2.2727 0.7896 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3155 -135.8266 -129.0872 -10.4906 0.9986 -1.3221

JOB |

Energies

Energy Value Units
SCF Done: -1035.54293694 Eh
Zero-point correction 0.342656 Eh
Thermal correction to Energy 0.365447 Eh
Thermal correction to Enthalpy 0.366391 Eh
Thermal correction to Gibbs Free Energy 0.285731 Eh
Sum of electronic and zero-point Energies -1035.200281 Eh
Sum of electronic and thermal Energies -1035.177490 Eh
Sum of electronic and thermal Enthalpies -1035.176546 Eh
Sum of electronic and thermal Free Energies -1035.257206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2478 2.1209 0.9222 3.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9918 -136.2076 -129.3961 -9.4995 0.8453 -2.2975

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