GENERAL INFO

Title: 000068376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -940.367012742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 -1.2312 -3.3831 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9261 -128.2761 -132.4485 -1.1975 -4.8887 0.7562

JOB |

Energies

Energy Value Units
SCF Done: -940.366926638 Eh
Zero-point correction 0.340266 Eh
Thermal correction to Energy 0.359865 Eh
Thermal correction to Enthalpy 0.360809 Eh
Thermal correction to Gibbs Free Energy 0.288113 Eh
Sum of electronic and zero-point Energies -940.026661 Eh
Sum of electronic and thermal Energies -940.007062 Eh
Sum of electronic and thermal Enthalpies -940.006117 Eh
Sum of electronic and thermal Free Energies -940.078813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3313 -0.6246 -3.5392 3.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1713 -128.3429 -133.0981 1.7020 -3.5206 0.4993

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