GENERAL INFO

Title: 000235857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.573252053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 0.4708 2.9476 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4202 -120.6079 -116.3323 5.4968 5.5042 2.7304

JOB |

Energies

Energy Value Units
SCF Done: -923.573182365 Eh
Zero-point correction 0.355909 Eh
Thermal correction to Energy 0.377223 Eh
Thermal correction to Enthalpy 0.378167 Eh
Thermal correction to Gibbs Free Energy 0.304808 Eh
Sum of electronic and zero-point Energies -923.217274 Eh
Sum of electronic and thermal Energies -923.195960 Eh
Sum of electronic and thermal Enthalpies -923.195016 Eh
Sum of electronic and thermal Free Energies -923.268375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9677 -0.5739 -2.9005 3.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0131 -121.2669 -116.0943 -5.8773 -5.0588 2.8784

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