GENERAL INFO

Title: 000284307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.632887247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8921 -1.3917 -0.5721 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8449 -81.4506 -93.3049 -5.8591 -0.0595 2.2792

JOB |

Energies

Energy Value Units
SCF Done: -618.632929189 Eh
Zero-point correction 0.282925 Eh
Thermal correction to Energy 0.296971 Eh
Thermal correction to Enthalpy 0.297915 Eh
Thermal correction to Gibbs Free Energy 0.241907 Eh
Sum of electronic and zero-point Energies -618.350004 Eh
Sum of electronic and thermal Energies -618.335959 Eh
Sum of electronic and thermal Enthalpies -618.335014 Eh
Sum of electronic and thermal Free Energies -618.391022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0301 1.4037 0.1701 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2357 -82.4015 -93.6465 5.7090 -0.9366 -1.0359

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