GENERAL INFO

Title: 000068709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 F 1 N 2 O 3
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: -1211.83545522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 -2.4140 -0.6423 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4410 -149.4132 -148.4465 15.1301 -5.8786 2.9693

JOB |

Energies

Energy Value Units
SCF Done: -1211.83552383 Eh
Zero-point correction 0.441602 Eh
Thermal correction to Energy 0.465595 Eh
Thermal correction to Enthalpy 0.466540 Eh
Thermal correction to Gibbs Free Energy 0.385617 Eh
Sum of electronic and zero-point Energies -1211.393921 Eh
Sum of electronic and thermal Energies -1211.369928 Eh
Sum of electronic and thermal Enthalpies -1211.368984 Eh
Sum of electronic and thermal Free Energies -1211.449906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 2.5070 -0.1530 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3026 -147.3518 -149.5680 12.9222 8.7498 -2.6302

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