GENERAL INFO

Title: 000190383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -789.340118127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2455 -0.1035 -3.7477 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3192 -105.1573 -120.4420 -1.1243 7.0450 -4.2652

JOB |

Energies

Energy Value Units
SCF Done: -789.340064354 Eh
Zero-point correction 0.336995 Eh
Thermal correction to Energy 0.355858 Eh
Thermal correction to Enthalpy 0.356802 Eh
Thermal correction to Gibbs Free Energy 0.288857 Eh
Sum of electronic and zero-point Energies -789.003069 Eh
Sum of electronic and thermal Energies -788.984207 Eh
Sum of electronic and thermal Enthalpies -788.983263 Eh
Sum of electronic and thermal Free Energies -789.051207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3549 -0.6689 3.6807 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6272 -104.0155 -121.3006 2.4385 -6.4055 -0.9308

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