GENERAL INFO

Title: 000151708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -804.052074944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 0.0377 2.8457 2.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8416 -113.4476 -104.5451 -7.4375 3.0719 -0.4163

JOB |

Energies

Energy Value Units
SCF Done: -804.052157286 Eh
Zero-point correction 0.303100 Eh
Thermal correction to Energy 0.319885 Eh
Thermal correction to Enthalpy 0.320829 Eh
Thermal correction to Gibbs Free Energy 0.258827 Eh
Sum of electronic and zero-point Energies -803.749057 Eh
Sum of electronic and thermal Energies -803.732272 Eh
Sum of electronic and thermal Enthalpies -803.731328 Eh
Sum of electronic and thermal Free Energies -803.793330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 0.5053 -2.7949 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0034 -113.7945 -105.1937 5.8533 3.4334 -1.5599

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