GENERAL INFO

Title: 000184245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -805.342464817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 3.6984 -2.6057 4.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9439 -128.3280 -110.2844 7.7370 -0.8127 -2.1497

JOB |

Energies

Energy Value Units
SCF Done: -805.342471334 Eh
Zero-point correction 0.324207 Eh
Thermal correction to Energy 0.342671 Eh
Thermal correction to Enthalpy 0.343615 Eh
Thermal correction to Gibbs Free Energy 0.276149 Eh
Sum of electronic and zero-point Energies -805.018264 Eh
Sum of electronic and thermal Energies -804.999801 Eh
Sum of electronic and thermal Enthalpies -804.998857 Eh
Sum of electronic and thermal Free Energies -805.066323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 -3.5491 -2.8019 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9702 -127.9712 -110.3465 8.6602 0.8166 0.5206

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