GENERAL INFO

Title: 000192807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.554115480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 0.2838 -1.9406 2.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1260 -119.2377 -128.7145 -5.4012 -5.7301 -3.1538

JOB |

Energies

Energy Value Units
SCF Done: -940.554090586 Eh
Zero-point correction 0.355087 Eh
Thermal correction to Energy 0.374734 Eh
Thermal correction to Enthalpy 0.375678 Eh
Thermal correction to Gibbs Free Energy 0.306322 Eh
Sum of electronic and zero-point Energies -940.199003 Eh
Sum of electronic and thermal Energies -940.179357 Eh
Sum of electronic and thermal Enthalpies -940.178412 Eh
Sum of electronic and thermal Free Energies -940.247769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5021 -0.2006 -1.9391 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1704 -120.6127 -128.2763 -6.4900 5.5248 3.7365

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