GENERAL INFO

Title: 000100375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81591
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: -919.028022223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8564 -3.2330 1.6596 8.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2116 -100.4951 -118.8325 6.8970 2.7459 -1.5082

JOB |

Energies

Energy Value Units
SCF Done: -919.028016283 Eh
Zero-point correction 0.280803 Eh
Thermal correction to Energy 0.300270 Eh
Thermal correction to Enthalpy 0.301214 Eh
Thermal correction to Gibbs Free Energy 0.232905 Eh
Sum of electronic and zero-point Energies -918.747213 Eh
Sum of electronic and thermal Energies -918.727746 Eh
Sum of electronic and thermal Enthalpies -918.726802 Eh
Sum of electronic and thermal Free Energies -918.795111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9184 3.1064 -1.6052 8.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0186 -100.7174 -118.8569 -7.3538 -2.4670 -2.0139

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