GENERAL INFO

Title: 000183623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.834745929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 0.4140 -3.0603 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3371 -113.0885 -140.5630 1.4923 0.6600 1.7755

JOB |

Energies

Energy Value Units
SCF Done: -962.834641096 Eh
Zero-point correction 0.382525 Eh
Thermal correction to Energy 0.406208 Eh
Thermal correction to Enthalpy 0.407152 Eh
Thermal correction to Gibbs Free Energy 0.327820 Eh
Sum of electronic and zero-point Energies -962.452116 Eh
Sum of electronic and thermal Energies -962.428433 Eh
Sum of electronic and thermal Enthalpies -962.427489 Eh
Sum of electronic and thermal Free Energies -962.506821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 -0.4539 -3.0597 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6588 -119.9432 -140.5110 2.4148 -1.9856 -0.8280

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