GENERAL INFO

Title: 000211139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.45477391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 4.5746 -0.9460 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1261 -148.4732 -143.0913 2.4359 -6.5258 0.1586

JOB |

Energies

Energy Value Units
SCF Done: -1053.45474687 Eh
Zero-point correction 0.346485 Eh
Thermal correction to Energy 0.368603 Eh
Thermal correction to Enthalpy 0.369548 Eh
Thermal correction to Gibbs Free Energy 0.292129 Eh
Sum of electronic and zero-point Energies -1053.108262 Eh
Sum of electronic and thermal Energies -1053.086143 Eh
Sum of electronic and thermal Enthalpies -1053.085199 Eh
Sum of electronic and thermal Free Energies -1053.162618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 4.6307 0.8643 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4654 -148.1064 -143.3961 -0.6772 -5.5262 -0.1059

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