GENERAL INFO

Title: 000236767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O3
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: -961.639485342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.8216 0.1279 0.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1022 -123.1747 -136.2373 -0.0284 0.0199 1.2571

JOB |

Energies

Energy Value Units
SCF Done: -961.639592298 Eh
Zero-point correction 0.360710 Eh
Thermal correction to Energy 0.382861 Eh
Thermal correction to Enthalpy 0.383805 Eh
Thermal correction to Gibbs Free Energy 0.307015 Eh
Sum of electronic and zero-point Energies -961.278883 Eh
Sum of electronic and thermal Energies -961.256731 Eh
Sum of electronic and thermal Enthalpies -961.255787 Eh
Sum of electronic and thermal Free Energies -961.332577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.8302 0.0376 0.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0988 -123.2256 -136.3477 -0.0007 -0.0175 -0.0692

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