GENERAL INFO

Title: 000134056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.609494428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 2.7281 2.7456 3.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3138 -122.8182 -129.7307 -7.5688 13.5064 -5.7036

JOB |

Energies

Energy Value Units
SCF Done: -961.609459554 Eh
Zero-point correction 0.361656 Eh
Thermal correction to Energy 0.383720 Eh
Thermal correction to Enthalpy 0.384664 Eh
Thermal correction to Gibbs Free Energy 0.307589 Eh
Sum of electronic and zero-point Energies -961.247803 Eh
Sum of electronic and thermal Energies -961.225739 Eh
Sum of electronic and thermal Enthalpies -961.224795 Eh
Sum of electronic and thermal Free Energies -961.301871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9951 -2.6805 -2.7752 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7674 -122.1179 -129.3152 7.8474 -13.9980 -6.2629

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