GENERAL INFO

Title: 000025875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17309
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: -920.667322005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9558 2.8097 -3.6775 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4059 -146.5594 -125.9422 -17.8128 0.2992 15.4535

JOB |

Energies

Energy Value Units
SCF Done: -920.667196770 Eh
Zero-point correction 0.367101 Eh
Thermal correction to Energy 0.387022 Eh
Thermal correction to Enthalpy 0.387967 Eh
Thermal correction to Gibbs Free Energy 0.314056 Eh
Sum of electronic and zero-point Energies -920.300096 Eh
Sum of electronic and thermal Energies -920.280174 Eh
Sum of electronic and thermal Enthalpies -920.279230 Eh
Sum of electronic and thermal Free Energies -920.353141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -3.3688 -3.2003 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3617 -150.6116 -121.8385 -18.7825 1.8858 -11.3280

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