GENERAL INFO

Title: 000102731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81820
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: -865.651946597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 -1.1532 -1.9178 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1191 -121.9151 -119.4565 -2.8477 -5.4405 -10.5352

JOB |

Energies

Energy Value Units
SCF Done: -865.651912190 Eh
Zero-point correction 0.363626 Eh
Thermal correction to Energy 0.384134 Eh
Thermal correction to Enthalpy 0.385078 Eh
Thermal correction to Gibbs Free Energy 0.311604 Eh
Sum of electronic and zero-point Energies -865.288286 Eh
Sum of electronic and thermal Energies -865.267779 Eh
Sum of electronic and thermal Enthalpies -865.266834 Eh
Sum of electronic and thermal Free Energies -865.340308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4193 -1.9489 1.0217 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9416 -121.9039 -120.7926 -2.6959 0.2082 11.0304

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