GENERAL INFO

Title: 000001241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1026
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: -940.524294459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8867 0.0482 2.7118 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8480 -114.7181 -126.8546 -7.1359 -0.1662 12.3624

JOB |

Energies

Energy Value Units
SCF Done: -940.524238134 Eh
Zero-point correction 0.352838 Eh
Thermal correction to Energy 0.373167 Eh
Thermal correction to Enthalpy 0.374112 Eh
Thermal correction to Gibbs Free Energy 0.302100 Eh
Sum of electronic and zero-point Energies -940.171400 Eh
Sum of electronic and thermal Energies -940.151071 Eh
Sum of electronic and thermal Enthalpies -940.150126 Eh
Sum of electronic and thermal Free Energies -940.222138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8178 -0.3657 2.7349 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9780 -118.4305 -126.4829 -9.3122 -2.4216 12.3566

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