GENERAL INFO

Title: 000002224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 F 3 O 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: -1192.00774682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3583 2.2397 0.3478 3.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1480 -145.5534 -153.5759 4.1084 2.3410 3.7357

JOB |

Energies

Energy Value Units
SCF Done: -1192.00765609 Eh
Zero-point correction 0.467424 Eh
Thermal correction to Energy 0.497442 Eh
Thermal correction to Enthalpy 0.498386 Eh
Thermal correction to Gibbs Free Energy 0.400884 Eh
Sum of electronic and zero-point Energies -1191.540232 Eh
Sum of electronic and thermal Energies -1191.510214 Eh
Sum of electronic and thermal Enthalpies -1191.509270 Eh
Sum of electronic and thermal Free Energies -1191.606772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2407 -0.3624 0.2493 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0380 -147.3117 -153.2015 6.2657 1.8986 3.8790

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