GENERAL INFO

Title: 000038129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.610888849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 -5.6557 -0.3924 6.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9358 -65.7080 -98.8381 6.6053 8.4349 0.2573

JOB |

Energies

Energy Value Units
SCF Done: -751.610858678 Eh
Zero-point correction 0.345118 Eh
Thermal correction to Energy 0.363351 Eh
Thermal correction to Enthalpy 0.364295 Eh
Thermal correction to Gibbs Free Energy 0.296854 Eh
Sum of electronic and zero-point Energies -751.265741 Eh
Sum of electronic and thermal Energies -751.247508 Eh
Sum of electronic and thermal Enthalpies -751.246563 Eh
Sum of electronic and thermal Free Energies -751.314005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 -5.3026 0.0514 6.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9857 -66.5582 -99.4306 -6.6739 7.3818 0.4014

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