GENERAL INFO

Title: 000039877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 4
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: -919.022676702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7119 -0.5705 -0.6178 1.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0702 -107.3993 -117.5419 -8.7666 -2.8475 2.2303

JOB |

Energies

Energy Value Units
SCF Done: -919.022674062 Eh
Zero-point correction 0.282332 Eh
Thermal correction to Energy 0.301338 Eh
Thermal correction to Enthalpy 0.302282 Eh
Thermal correction to Gibbs Free Energy 0.232730 Eh
Sum of electronic and zero-point Energies -918.740342 Eh
Sum of electronic and thermal Energies -918.721336 Eh
Sum of electronic and thermal Enthalpies -918.720392 Eh
Sum of electronic and thermal Free Energies -918.789945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7111 0.5435 0.6431 1.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9753 -107.6056 -117.3609 8.7004 3.2594 2.6589

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