GENERAL INFO

Title: 000221955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.389987278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4144 -108.1419 -119.8408 -0.0416 1.6530 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -848.389985797 Eh
Zero-point correction 0.352407 Eh
Thermal correction to Energy 0.370801 Eh
Thermal correction to Enthalpy 0.371745 Eh
Thermal correction to Gibbs Free Energy 0.300998 Eh
Sum of electronic and zero-point Energies -848.037579 Eh
Sum of electronic and thermal Energies -848.019185 Eh
Sum of electronic and thermal Enthalpies -848.018241 Eh
Sum of electronic and thermal Free Energies -848.088988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4090 -108.1394 -119.8484 -0.0174 -1.6388 -0.0019

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