GENERAL INFO

Title: 000209955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -827.585799816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9443 2.3404 -0.8778 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2227 -117.0943 -116.1374 -15.8281 3.7778 1.5708

JOB |

Energies

Energy Value Units
SCF Done: -827.585798068 Eh
Zero-point correction 0.359048 Eh
Thermal correction to Energy 0.378216 Eh
Thermal correction to Enthalpy 0.379160 Eh
Thermal correction to Gibbs Free Energy 0.309370 Eh
Sum of electronic and zero-point Energies -827.226750 Eh
Sum of electronic and thermal Energies -827.207582 Eh
Sum of electronic and thermal Enthalpies -827.206638 Eh
Sum of electronic and thermal Free Energies -827.276428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9463 -2.3382 0.8742 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9652 -117.1690 -115.8937 15.9685 -3.8154 1.1244

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