GENERAL INFO

Title: 000041795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -752.426548283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 1.4155 0.7565 1.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6233 -98.0295 -111.6794 5.7012 -2.6320 0.6915

JOB |

Energies

Energy Value Units
SCF Done: -752.426520942 Eh
Zero-point correction 0.355546 Eh
Thermal correction to Energy 0.372772 Eh
Thermal correction to Enthalpy 0.373716 Eh
Thermal correction to Gibbs Free Energy 0.311712 Eh
Sum of electronic and zero-point Energies -752.070975 Eh
Sum of electronic and thermal Energies -752.053749 Eh
Sum of electronic and thermal Enthalpies -752.052805 Eh
Sum of electronic and thermal Free Energies -752.114809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 -1.4567 -0.7398 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0644 -98.7834 -111.7327 -6.6303 2.6052 0.7276

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