GENERAL INFO

Title: 000046771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.377403199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6842 6.8520 -1.0032 8.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5708 -80.9334 -105.6306 -10.3709 -1.6153 1.8801

JOB |

Energies

Energy Value Units
SCF Done: -824.377471995 Eh
Zero-point correction 0.304803 Eh
Thermal correction to Energy 0.322299 Eh
Thermal correction to Enthalpy 0.323243 Eh
Thermal correction to Gibbs Free Energy 0.259018 Eh
Sum of electronic and zero-point Energies -824.072669 Eh
Sum of electronic and thermal Energies -824.055173 Eh
Sum of electronic and thermal Enthalpies -824.054229 Eh
Sum of electronic and thermal Free Energies -824.118454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8231 6.1133 -0.6112 8.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0799 -83.9101 -104.9338 -6.9757 -1.9560 3.9111

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