GENERAL INFO

Title: 000247310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.490934153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6498 1.1422 -0.0911 1.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6396 -114.3730 -117.7042 2.5571 -9.3570 -0.6247

JOB |

Energies

Energy Value Units
SCF Done: -886.490957193 Eh
Zero-point correction 0.358375 Eh
Thermal correction to Energy 0.378617 Eh
Thermal correction to Enthalpy 0.379562 Eh
Thermal correction to Gibbs Free Energy 0.309351 Eh
Sum of electronic and zero-point Energies -886.132582 Eh
Sum of electronic and thermal Energies -886.112340 Eh
Sum of electronic and thermal Enthalpies -886.111396 Eh
Sum of electronic and thermal Free Energies -886.181606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6818 -1.1157 0.1647 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7854 -114.5067 -116.4387 -1.1875 8.5699 -1.1419

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