GENERAL INFO

Title: 000273785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.049311558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6077 -0.9613 0.2634 5.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0025 -113.8532 -130.6835 -19.4751 -2.5072 0.3702

JOB |

Energies

Energy Value Units
SCF Done: -863.049315106 Eh
Zero-point correction 0.304330 Eh
Thermal correction to Energy 0.323015 Eh
Thermal correction to Enthalpy 0.323959 Eh
Thermal correction to Gibbs Free Energy 0.255294 Eh
Sum of electronic and zero-point Energies -862.744985 Eh
Sum of electronic and thermal Energies -862.726301 Eh
Sum of electronic and thermal Enthalpies -862.725356 Eh
Sum of electronic and thermal Free Energies -862.794021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5984 1.0168 0.2544 5.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2553 -114.2077 -130.7534 -19.0153 0.9065 0.4011

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