GENERAL INFO

Title: 000299267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188213
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: -1034.40414512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7383 3.8280 -3.8692 5.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3781 -135.9924 -130.5062 4.8862 0.9090 11.0334

JOB |

Energies

Energy Value Units
SCF Done: -1034.40411745 Eh
Zero-point correction 0.320274 Eh
Thermal correction to Energy 0.341457 Eh
Thermal correction to Enthalpy 0.342401 Eh
Thermal correction to Gibbs Free Energy 0.269960 Eh
Sum of electronic and zero-point Energies -1034.083843 Eh
Sum of electronic and thermal Energies -1034.062661 Eh
Sum of electronic and thermal Enthalpies -1034.061717 Eh
Sum of electronic and thermal Free Energies -1034.134158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3669 3.5643 -4.2519 5.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9002 -134.1480 -132.3000 3.5809 1.5338 11.0537

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