GENERAL INFO

Title: 000031075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -920.724800552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -1.2058 -1.1730 1.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6235 -120.1740 -138.7605 -0.1623 9.1968 -3.2835

JOB |

Energies

Energy Value Units
SCF Done: -920.724826237 Eh
Zero-point correction 0.365374 Eh
Thermal correction to Energy 0.386293 Eh
Thermal correction to Enthalpy 0.387237 Eh
Thermal correction to Gibbs Free Energy 0.314310 Eh
Sum of electronic and zero-point Energies -920.359452 Eh
Sum of electronic and thermal Energies -920.338534 Eh
Sum of electronic and thermal Enthalpies -920.337589 Eh
Sum of electronic and thermal Free Energies -920.410516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 1.2248 -1.1606 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1844 -120.0082 -138.2223 -0.3300 -9.4609 4.5155

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