GENERAL INFO

Title: 000096576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.575481586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6056 -0.5505 1.1917 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2253 -120.5193 -130.8061 -2.7707 -5.0447 -1.2744

JOB |

Energies

Energy Value Units
SCF Done: -940.575486730 Eh
Zero-point correction 0.355386 Eh
Thermal correction to Energy 0.374645 Eh
Thermal correction to Enthalpy 0.375589 Eh
Thermal correction to Gibbs Free Energy 0.305944 Eh
Sum of electronic and zero-point Energies -940.220101 Eh
Sum of electronic and thermal Energies -940.200842 Eh
Sum of electronic and thermal Enthalpies -940.199897 Eh
Sum of electronic and thermal Free Energies -940.269543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6275 0.4342 1.2278 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9624 -121.0175 -130.6770 -3.2761 4.4717 2.3632

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