GENERAL INFO

Title: 000081978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -902.272467337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 1.5001 1.6061 2.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7322 -124.5724 -122.8245 3.1923 -7.3987 -7.3339

JOB |

Energies

Energy Value Units
SCF Done: -902.272392040 Eh
Zero-point correction 0.333336 Eh
Thermal correction to Energy 0.352353 Eh
Thermal correction to Enthalpy 0.353297 Eh
Thermal correction to Gibbs Free Energy 0.282536 Eh
Sum of electronic and zero-point Energies -901.939056 Eh
Sum of electronic and thermal Energies -901.920039 Eh
Sum of electronic and thermal Enthalpies -901.919095 Eh
Sum of electronic and thermal Free Energies -901.989856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3727 0.4806 1.6480 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3512 -128.3626 -122.2659 -1.1734 -9.5688 3.7497

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