GENERAL INFO

Title: 000049795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33131
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: -865.630440970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3016 1.0022 -1.1051 1.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9572 -114.7109 -119.3505 0.4467 -7.4388 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -865.630408131 Eh
Zero-point correction 0.363230 Eh
Thermal correction to Energy 0.383706 Eh
Thermal correction to Enthalpy 0.384650 Eh
Thermal correction to Gibbs Free Energy 0.310544 Eh
Sum of electronic and zero-point Energies -865.267178 Eh
Sum of electronic and thermal Energies -865.246702 Eh
Sum of electronic and thermal Enthalpies -865.245758 Eh
Sum of electronic and thermal Free Energies -865.319865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 1.4855 -0.1132 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3547 -116.1355 -117.7203 5.0959 -5.2547 2.1953

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