GENERAL INFO

Title: 000056644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: -790.520493167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 -2.6330 -0.5021 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7176 -117.2729 -114.8555 -3.6354 -1.2875 -1.0437

JOB |

Energies

Energy Value Units
SCF Done: -790.520522600 Eh
Zero-point correction 0.362305 Eh
Thermal correction to Energy 0.380136 Eh
Thermal correction to Enthalpy 0.381080 Eh
Thermal correction to Gibbs Free Energy 0.314769 Eh
Sum of electronic and zero-point Energies -790.158218 Eh
Sum of electronic and thermal Energies -790.140386 Eh
Sum of electronic and thermal Enthalpies -790.139442 Eh
Sum of electronic and thermal Free Energies -790.205753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 2.6769 0.1579 2.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6214 -117.6068 -114.5188 -4.2565 0.0804 0.3663

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