GENERAL INFO

Title: 000118047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93213
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: -804.145771421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 0.4852 -1.9252 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0955 -105.1297 -108.4251 0.6559 4.6489 -1.5187

JOB |

Energies

Energy Value Units
SCF Done: -804.145800011 Eh
Zero-point correction 0.305973 Eh
Thermal correction to Energy 0.322775 Eh
Thermal correction to Enthalpy 0.323719 Eh
Thermal correction to Gibbs Free Energy 0.260186 Eh
Sum of electronic and zero-point Energies -803.839827 Eh
Sum of electronic and thermal Energies -803.823025 Eh
Sum of electronic and thermal Enthalpies -803.822081 Eh
Sum of electronic and thermal Free Energies -803.885614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4641 1.3987 1.6078 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3322 -104.0524 -107.2441 1.8160 5.4223 0.6111

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