GENERAL INFO

Title: 000158157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 1 O 2
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: -909.503889964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1235 0.4092 -0.4230 2.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3114 -109.4549 -122.9825 1.6223 -9.0941 6.1407

JOB |

Energies

Energy Value Units
SCF Done: -909.503848749 Eh
Zero-point correction 0.334556 Eh
Thermal correction to Energy 0.355292 Eh
Thermal correction to Enthalpy 0.356236 Eh
Thermal correction to Gibbs Free Energy 0.282400 Eh
Sum of electronic and zero-point Energies -909.169293 Eh
Sum of electronic and thermal Energies -909.148557 Eh
Sum of electronic and thermal Enthalpies -909.147613 Eh
Sum of electronic and thermal Free Energies -909.221449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1192 -0.2402 0.5541 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6196 -108.3874 -123.3799 2.9431 -8.3925 5.0794

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