GENERAL INFO

Title: 000153707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -918.292431187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 0.4362 -1.0117 1.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0194 -119.9355 -128.4716 -0.9577 -8.1450 -3.5110

JOB |

Energies

Energy Value Units
SCF Done: -918.292439226 Eh
Zero-point correction 0.320938 Eh
Thermal correction to Energy 0.340147 Eh
Thermal correction to Enthalpy 0.341091 Eh
Thermal correction to Gibbs Free Energy 0.271642 Eh
Sum of electronic and zero-point Energies -917.971502 Eh
Sum of electronic and thermal Energies -917.952292 Eh
Sum of electronic and thermal Enthalpies -917.951348 Eh
Sum of electronic and thermal Free Energies -918.020797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 1.1094 -0.1141 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2045 -122.6426 -125.7176 6.5454 -4.3194 5.6243

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