GENERAL INFO

Title: 000183636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113211
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: -923.580430738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 -0.5375 2.8558 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1294 -112.5754 -133.8353 -2.7127 -1.1076 -1.1193

JOB |

Energies

Energy Value Units
SCF Done: -923.580407618 Eh
Zero-point correction 0.353915 Eh
Thermal correction to Energy 0.375501 Eh
Thermal correction to Enthalpy 0.376445 Eh
Thermal correction to Gibbs Free Energy 0.303168 Eh
Sum of electronic and zero-point Energies -923.226493 Eh
Sum of electronic and thermal Energies -923.204907 Eh
Sum of electronic and thermal Enthalpies -923.203963 Eh
Sum of electronic and thermal Free Energies -923.277239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 0.4965 -2.8632 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7709 -113.0910 -133.8601 2.3140 0.8978 -1.1402

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