GENERAL INFO

Title: 000150414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99966
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: -940.569079630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1641 1.8640 0.3423 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9114 -112.1354 -134.5887 14.5812 0.7598 5.8939

JOB |

Energies

Energy Value Units
SCF Done: -940.569060681 Eh
Zero-point correction 0.355027 Eh
Thermal correction to Energy 0.374897 Eh
Thermal correction to Enthalpy 0.375841 Eh
Thermal correction to Gibbs Free Energy 0.306607 Eh
Sum of electronic and zero-point Energies -940.214033 Eh
Sum of electronic and thermal Energies -940.194164 Eh
Sum of electronic and thermal Enthalpies -940.193220 Eh
Sum of electronic and thermal Free Energies -940.262453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 1.9037 -0.2920 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4504 -112.0712 -135.0638 -14.5763 0.2141 -4.6770

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