GENERAL INFO

Title: 000128320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 1 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: -1018.19894556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8904 -1.6503 1.8560 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8293 -117.8315 -129.5607 9.0582 -0.2064 -1.3422

JOB |

Energies

Energy Value Units
SCF Done: -1018.19890150 Eh
Zero-point correction 0.273976 Eh
Thermal correction to Energy 0.293936 Eh
Thermal correction to Enthalpy 0.294880 Eh
Thermal correction to Gibbs Free Energy 0.223659 Eh
Sum of electronic and zero-point Energies -1017.924926 Eh
Sum of electronic and thermal Energies -1017.904966 Eh
Sum of electronic and thermal Enthalpies -1017.904021 Eh
Sum of electronic and thermal Free Energies -1017.975242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9178 2.2658 0.9634 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1418 -126.7563 -120.4256 -3.6203 -7.2275 4.2296

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