GENERAL INFO

Title: 000114703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90080
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: -767.742946048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0710 2.5482 -1.8369 4.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3010 -94.1911 -103.1356 -1.3482 -9.9450 0.5030

JOB |

Energies

Energy Value Units
SCF Done: -767.742915451 Eh
Zero-point correction 0.264351 Eh
Thermal correction to Energy 0.281292 Eh
Thermal correction to Enthalpy 0.282236 Eh
Thermal correction to Gibbs Free Energy 0.220338 Eh
Sum of electronic and zero-point Energies -767.478564 Eh
Sum of electronic and thermal Energies -767.461624 Eh
Sum of electronic and thermal Enthalpies -767.460680 Eh
Sum of electronic and thermal Free Energies -767.522578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1478 2.4338 -1.8614 4.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7820 -93.7616 -103.5950 -1.6574 -10.6061 0.2831

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