GENERAL INFO

Title: 000017765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -806.488534958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4008 -1.9590 -2.7132 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9753 -118.6246 -110.1653 11.7385 3.9800 -5.8118

JOB |

Energies

Energy Value Units
SCF Done: -806.488524171 Eh
Zero-point correction 0.347953 Eh
Thermal correction to Energy 0.366889 Eh
Thermal correction to Enthalpy 0.367833 Eh
Thermal correction to Gibbs Free Energy 0.297931 Eh
Sum of electronic and zero-point Energies -806.140571 Eh
Sum of electronic and thermal Energies -806.121636 Eh
Sum of electronic and thermal Enthalpies -806.120691 Eh
Sum of electronic and thermal Free Energies -806.190594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 2.0673 -2.6069 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5502 -118.9618 -110.1352 12.0052 -4.1536 5.7804

Report data Creative Commons License
This HTML file Creative Commons License