GENERAL INFO

Title: 000098130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 3
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: -1052.52416458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3474 -3.0114 0.4365 6.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3327 -122.5792 -142.8835 10.6304 -3.9783 1.8434

JOB |

Energies

Energy Value Units
SCF Done: -1052.52412857 Eh
Zero-point correction 0.338944 Eh
Thermal correction to Energy 0.361297 Eh
Thermal correction to Enthalpy 0.362241 Eh
Thermal correction to Gibbs Free Energy 0.285997 Eh
Sum of electronic and zero-point Energies -1052.185185 Eh
Sum of electronic and thermal Energies -1052.162832 Eh
Sum of electronic and thermal Enthalpies -1052.161887 Eh
Sum of electronic and thermal Free Energies -1052.238132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2475 3.1923 0.3607 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0017 -123.5846 -142.6858 11.7129 2.8990 -2.8475

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