GENERAL INFO

Title: 000225013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO
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: -903.473079997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1028 -0.9568 1.7055 2.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3977 -117.2824 -125.4933 11.6711 -2.2685 -5.7680

JOB |

Energies

Energy Value Units
SCF Done: -903.473131880 Eh
Zero-point correction 0.355053 Eh
Thermal correction to Energy 0.375432 Eh
Thermal correction to Enthalpy 0.376377 Eh
Thermal correction to Gibbs Free Energy 0.304158 Eh
Sum of electronic and zero-point Energies -903.118079 Eh
Sum of electronic and thermal Energies -903.097700 Eh
Sum of electronic and thermal Enthalpies -903.096755 Eh
Sum of electronic and thermal Free Energies -903.168974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 1.1478 1.5682 2.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9645 -117.1553 -126.0468 11.3077 2.3169 5.3695

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