GENERAL INFO

Title: 000198088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -939.368144658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2796 0.5869 -1.9635 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2645 -106.3025 -129.2692 -1.1139 -7.4430 6.5686

JOB |

Energies

Energy Value Units
SCF Done: -939.368157327 Eh
Zero-point correction 0.330173 Eh
Thermal correction to Energy 0.350744 Eh
Thermal correction to Enthalpy 0.351688 Eh
Thermal correction to Gibbs Free Energy 0.279815 Eh
Sum of electronic and zero-point Energies -939.037984 Eh
Sum of electronic and thermal Energies -939.017414 Eh
Sum of electronic and thermal Enthalpies -939.016470 Eh
Sum of electronic and thermal Free Energies -939.088342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 0.5583 -1.9911 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4978 -106.1674 -131.4908 -2.1513 -5.4115 5.7758

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