GENERAL INFO

Title: 000150919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -923.579693322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 -0.7121 -1.1310 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4898 -113.0106 -124.8607 26.0598 3.5090 3.1040

JOB |

Energies

Energy Value Units
SCF Done: -923.579695548 Eh
Zero-point correction 0.359913 Eh
Thermal correction to Energy 0.378695 Eh
Thermal correction to Enthalpy 0.379639 Eh
Thermal correction to Gibbs Free Energy 0.314188 Eh
Sum of electronic and zero-point Energies -923.219782 Eh
Sum of electronic and thermal Energies -923.201001 Eh
Sum of electronic and thermal Enthalpies -923.200057 Eh
Sum of electronic and thermal Free Energies -923.265508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3670 0.7419 1.1113 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8687 -112.4483 -125.0781 -25.8350 -2.7840 2.6319

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