GENERAL INFO

Title: 000186321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 1 O 2 P 1
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: -1035.40300448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7301 2.8775 -4.1043 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4808 -89.4907 -98.5181 -7.2555 9.8372 3.8051

JOB |

Energies

Energy Value Units
SCF Done: -1035.40293531 Eh
Zero-point correction 0.237127 Eh
Thermal correction to Energy 0.253958 Eh
Thermal correction to Enthalpy 0.254902 Eh
Thermal correction to Gibbs Free Energy 0.189884 Eh
Sum of electronic and zero-point Energies -1035.165808 Eh
Sum of electronic and thermal Energies -1035.148978 Eh
Sum of electronic and thermal Enthalpies -1035.148033 Eh
Sum of electronic and thermal Free Energies -1035.213052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2644 2.2356 -4.1135 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1913 -87.7884 -97.7352 -3.4387 8.1777 1.6548

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