GENERAL INFO

Title: 000052230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 5
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: -995.372403616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 1.4382 -1.5238 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1041 -122.4328 -126.3189 -3.7330 -5.2211 0.9133

JOB |

Energies

Energy Value Units
SCF Done: -995.372410827 Eh
Zero-point correction 0.306965 Eh
Thermal correction to Energy 0.328707 Eh
Thermal correction to Enthalpy 0.329651 Eh
Thermal correction to Gibbs Free Energy 0.253404 Eh
Sum of electronic and zero-point Energies -995.065446 Eh
Sum of electronic and thermal Energies -995.043704 Eh
Sum of electronic and thermal Enthalpies -995.042759 Eh
Sum of electronic and thermal Free Energies -995.119007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4921 -0.5795 -1.6654 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6312 -123.2752 -126.0849 -0.8003 4.5899 0.4834

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