GENERAL INFO

Title: 000094979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61401
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: -919.010886171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 1.0672 1.7375 2.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0386 -106.9254 -111.0417 1.7592 -3.3282 10.2630

JOB |

Energies

Energy Value Units
SCF Done: -919.010891302 Eh
Zero-point correction 0.282387 Eh
Thermal correction to Energy 0.301283 Eh
Thermal correction to Enthalpy 0.302227 Eh
Thermal correction to Gibbs Free Energy 0.232675 Eh
Sum of electronic and zero-point Energies -918.728505 Eh
Sum of electronic and thermal Energies -918.709609 Eh
Sum of electronic and thermal Enthalpies -918.708664 Eh
Sum of electronic and thermal Free Energies -918.778216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 -1.2151 -1.6205 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0544 -104.9027 -113.3530 -1.2719 3.7647 9.3830

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