GENERAL INFO

Title: 000252718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158970
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: -1034.40566779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1321 -1.4833 1.4318 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2165 -132.2334 -123.2513 -2.8867 -0.6774 -1.7702

JOB |

Energies

Energy Value Units
SCF Done: -1034.40569622 Eh
Zero-point correction 0.321262 Eh
Thermal correction to Energy 0.342783 Eh
Thermal correction to Enthalpy 0.343727 Eh
Thermal correction to Gibbs Free Energy 0.268568 Eh
Sum of electronic and zero-point Energies -1034.084434 Eh
Sum of electronic and thermal Energies -1034.062913 Eh
Sum of electronic and thermal Enthalpies -1034.061969 Eh
Sum of electronic and thermal Free Energies -1034.137128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 -1.9204 -0.7261 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9927 -129.0382 -126.1575 2.0091 -1.9276 4.7299

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