GENERAL INFO

Title: 000115116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93945
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: -923.579072410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9787 -1.1044 1.5245 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9692 -123.1876 -125.0656 -11.9085 -9.5786 2.5165

JOB |

Energies

Energy Value Units
SCF Done: -923.579045414 Eh
Zero-point correction 0.360173 Eh
Thermal correction to Energy 0.378915 Eh
Thermal correction to Enthalpy 0.379859 Eh
Thermal correction to Gibbs Free Energy 0.313922 Eh
Sum of electronic and zero-point Energies -923.218872 Eh
Sum of electronic and thermal Energies -923.200130 Eh
Sum of electronic and thermal Enthalpies -923.199186 Eh
Sum of electronic and thermal Free Energies -923.265123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0006 -1.0321 1.5463 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4114 -123.3207 -125.1296 -12.4699 -9.0489 2.3944

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