GENERAL INFO

Title: 000158954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -882.579258169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9848 4.8132 -2.7304 5.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9621 -129.3511 -124.4103 -7.7534 2.8323 -1.1628

JOB |

Energies

Energy Value Units
SCF Done: -882.579354132 Eh
Zero-point correction 0.362731 Eh
Thermal correction to Energy 0.381009 Eh
Thermal correction to Enthalpy 0.381954 Eh
Thermal correction to Gibbs Free Energy 0.318009 Eh
Sum of electronic and zero-point Energies -882.216623 Eh
Sum of electronic and thermal Energies -882.198345 Eh
Sum of electronic and thermal Enthalpies -882.197401 Eh
Sum of electronic and thermal Free Energies -882.261345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1576 5.2265 -1.6091 5.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5732 -128.3206 -125.0229 -7.2331 1.1997 -2.3375

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