GENERAL INFO

Title: 000283445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20NOP
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: -1282.05395351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1893 -0.3428 3.1705 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9726 -136.2288 -146.3029 4.7035 -3.3985 -0.4923

JOB |

Energies

Energy Value Units
SCF Done: -1282.05393878 Eh
Zero-point correction 0.349205 Eh
Thermal correction to Energy 0.371181 Eh
Thermal correction to Enthalpy 0.372126 Eh
Thermal correction to Gibbs Free Energy 0.294479 Eh
Sum of electronic and zero-point Energies -1281.704733 Eh
Sum of electronic and thermal Energies -1281.682757 Eh
Sum of electronic and thermal Enthalpies -1281.681813 Eh
Sum of electronic and thermal Free Energies -1281.759460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 -0.1515 3.1783 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7190 -136.8145 -145.4207 4.2901 -4.0477 -1.0495

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