GENERAL INFO

Title: 000159128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -845.058000823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 0.1533 1.4092 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7750 -114.2728 -113.4242 -9.8705 -4.6035 -7.9206

JOB |

Energies

Energy Value Units
SCF Done: -845.058010911 Eh
Zero-point correction 0.299583 Eh
Thermal correction to Energy 0.318322 Eh
Thermal correction to Enthalpy 0.319266 Eh
Thermal correction to Gibbs Free Energy 0.251549 Eh
Sum of electronic and zero-point Energies -844.758428 Eh
Sum of electronic and thermal Energies -844.739689 Eh
Sum of electronic and thermal Enthalpies -844.738745 Eh
Sum of electronic and thermal Free Energies -844.806462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 0.0396 -1.4180 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9881 -112.6415 -114.7397 9.6226 -5.6979 7.7786

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