GENERAL INFO

Title: 000242315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146127
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: -961.629768388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3683 -2.0043 2.0843 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1819 -127.2662 -127.7427 -5.5568 3.3145 4.3890

JOB |

Energies

Energy Value Units
SCF Done: -961.629767222 Eh
Zero-point correction 0.361827 Eh
Thermal correction to Energy 0.383613 Eh
Thermal correction to Enthalpy 0.384557 Eh
Thermal correction to Gibbs Free Energy 0.309944 Eh
Sum of electronic and zero-point Energies -961.267941 Eh
Sum of electronic and thermal Energies -961.246154 Eh
Sum of electronic and thermal Enthalpies -961.245210 Eh
Sum of electronic and thermal Free Energies -961.319823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3726 1.9348 -2.1477 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9348 -127.1089 -127.9779 4.8589 -3.5381 4.2473

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