GENERAL INFO

Title: 000169676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102746
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: -919.029426810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 -1.9129 -6.7900 7.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6738 -113.9337 -115.6203 4.7433 16.9743 -1.0975

JOB |

Energies

Energy Value Units
SCF Done: -919.029420261 Eh
Zero-point correction 0.281743 Eh
Thermal correction to Energy 0.300128 Eh
Thermal correction to Enthalpy 0.301072 Eh
Thermal correction to Gibbs Free Energy 0.232405 Eh
Sum of electronic and zero-point Energies -918.747677 Eh
Sum of electronic and thermal Energies -918.729292 Eh
Sum of electronic and thermal Enthalpies -918.728348 Eh
Sum of electronic and thermal Free Energies -918.797015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3692 -7.1248 -0.0011 7.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6639 -113.8500 -113.4832 -17.0801 -0.0441 0.0553

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