GENERAL INFO

Title: 000017591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11627
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: -804.165264531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7708 2.5143 -1.8740 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9002 -100.7884 -115.4474 1.2890 -0.3305 8.6632

JOB |

Energies

Energy Value Units
SCF Done: -804.165232974 Eh
Zero-point correction 0.301774 Eh
Thermal correction to Energy 0.320522 Eh
Thermal correction to Enthalpy 0.321466 Eh
Thermal correction to Gibbs Free Energy 0.255124 Eh
Sum of electronic and zero-point Energies -803.863459 Eh
Sum of electronic and thermal Energies -803.844711 Eh
Sum of electronic and thermal Enthalpies -803.843767 Eh
Sum of electronic and thermal Free Energies -803.910109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6923 -2.5200 1.9370 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9988 -100.1081 -115.9224 -2.0895 0.6427 8.2556

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