GENERAL INFO

Title: 000064604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39937
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: -923.599360961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6180 0.7463 2.9713 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5208 -119.2941 -122.0012 4.0744 2.4777 -2.4930

JOB |

Energies

Energy Value Units
SCF Done: -923.599328773 Eh
Zero-point correction 0.361618 Eh
Thermal correction to Energy 0.379888 Eh
Thermal correction to Enthalpy 0.380832 Eh
Thermal correction to Gibbs Free Energy 0.315388 Eh
Sum of electronic and zero-point Energies -923.237711 Eh
Sum of electronic and thermal Energies -923.219441 Eh
Sum of electronic and thermal Enthalpies -923.218497 Eh
Sum of electronic and thermal Free Energies -923.283941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 -0.7233 -2.9741 3.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2547 -119.4116 -122.1257 -4.2429 -2.6494 -2.4698

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