GENERAL INFO

Title: 000110366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -767.735923840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 1.1990 -0.7545 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8694 -97.2613 -99.8422 -1.9544 0.2635 -1.4385

JOB |

Energies

Energy Value Units
SCF Done: -767.735917357 Eh
Zero-point correction 0.267397 Eh
Thermal correction to Energy 0.283733 Eh
Thermal correction to Enthalpy 0.284677 Eh
Thermal correction to Gibbs Free Energy 0.222105 Eh
Sum of electronic and zero-point Energies -767.468520 Eh
Sum of electronic and thermal Energies -767.452184 Eh
Sum of electronic and thermal Enthalpies -767.451240 Eh
Sum of electronic and thermal Free Energies -767.513812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0955 1.2650 0.6483 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5518 -96.8973 -100.0877 2.0604 -0.7260 1.1339

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