GENERAL INFO

Title: 000298221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5
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: -919.206987797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0778 0.7360 1.8929 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7983 -118.0519 -103.7739 -4.9073 -2.3701 -10.6632

JOB |

Energies

Energy Value Units
SCF Done: -919.207050030 Eh
Zero-point correction 0.300496 Eh
Thermal correction to Energy 0.317683 Eh
Thermal correction to Enthalpy 0.318628 Eh
Thermal correction to Gibbs Free Energy 0.255516 Eh
Sum of electronic and zero-point Energies -918.906554 Eh
Sum of electronic and thermal Energies -918.889367 Eh
Sum of electronic and thermal Enthalpies -918.888422 Eh
Sum of electronic and thermal Free Energies -918.951534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1328 0.3598 1.9960 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7003 -110.6943 -109.4325 -5.4311 -5.4797 -11.7935

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