GENERAL INFO

Title: 000054564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 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: -865.653452402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -0.0414 -2.3891 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0628 -114.6558 -121.4097 2.6344 4.3696 -0.7170

JOB |

Energies

Energy Value Units
SCF Done: -865.653443840 Eh
Zero-point correction 0.367250 Eh
Thermal correction to Energy 0.385968 Eh
Thermal correction to Enthalpy 0.386912 Eh
Thermal correction to Gibbs Free Energy 0.317114 Eh
Sum of electronic and zero-point Energies -865.286194 Eh
Sum of electronic and thermal Energies -865.267476 Eh
Sum of electronic and thermal Enthalpies -865.266532 Eh
Sum of electronic and thermal Free Energies -865.336330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 -1.4505 1.8996 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7921 -117.7435 -118.3213 -4.5250 1.5553 3.0839

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