GENERAL INFO

Title: 000044729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28616
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: -920.714010890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 2.5545 1.8345 4.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3295 -121.8892 -130.2234 0.7201 -5.9326 0.4599

JOB |

Energies

Energy Value Units
SCF Done: -920.713924278 Eh
Zero-point correction 0.366639 Eh
Thermal correction to Energy 0.386880 Eh
Thermal correction to Enthalpy 0.387824 Eh
Thermal correction to Gibbs Free Energy 0.317587 Eh
Sum of electronic and zero-point Energies -920.347286 Eh
Sum of electronic and thermal Energies -920.327044 Eh
Sum of electronic and thermal Enthalpies -920.326100 Eh
Sum of electronic and thermal Free Energies -920.396337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7014 -2.7193 -1.9068 4.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8642 -122.4174 -130.2809 -1.0771 5.7221 -0.0315

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