GENERAL INFO

Title: 000101783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -879.246344625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0013 -0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3118 -122.8566 -106.5464 0.2433 21.4774 0.2290

JOB |

Energies

Energy Value Units
SCF Done: -879.246347453 Eh
Zero-point correction 0.305212 Eh
Thermal correction to Energy 0.324561 Eh
Thermal correction to Enthalpy 0.325505 Eh
Thermal correction to Gibbs Free Energy 0.255501 Eh
Sum of electronic and zero-point Energies -878.941135 Eh
Sum of electronic and thermal Energies -878.921786 Eh
Sum of electronic and thermal Enthalpies -878.920842 Eh
Sum of electronic and thermal Free Energies -878.990846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 0.0013 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9996 -107.8528 -122.8606 20.3982 0.0110 -0.0045

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