GENERAL INFO

Title: 000095415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61017
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: -918.996509735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3499 4.7153 -2.0977 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1009 -128.5587 -108.8721 2.7977 -2.2788 -5.3711

JOB |

Energies

Energy Value Units
SCF Done: -918.996511798 Eh
Zero-point correction 0.282029 Eh
Thermal correction to Energy 0.300832 Eh
Thermal correction to Enthalpy 0.301776 Eh
Thermal correction to Gibbs Free Energy 0.233132 Eh
Sum of electronic and zero-point Energies -918.714483 Eh
Sum of electronic and thermal Energies -918.695680 Eh
Sum of electronic and thermal Enthalpies -918.694736 Eh
Sum of electronic and thermal Free Energies -918.763380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4669 -4.6018 -2.1583 6.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2319 -129.3646 -108.4805 3.0459 3.0709 4.4597

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