GENERAL INFO

Title: 000233722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O2
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: -1072.02170584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 5.4508 0.4910 5.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0210 -127.7531 -156.5645 10.3856 0.8650 2.5963

JOB |

Energies

Energy Value Units
SCF Done: -1072.02168450 Eh
Zero-point correction 0.380703 Eh
Thermal correction to Energy 0.403633 Eh
Thermal correction to Enthalpy 0.404577 Eh
Thermal correction to Gibbs Free Energy 0.327430 Eh
Sum of electronic and zero-point Energies -1071.640981 Eh
Sum of electronic and thermal Energies -1071.618052 Eh
Sum of electronic and thermal Enthalpies -1071.617108 Eh
Sum of electronic and thermal Free Energies -1071.694254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8818 5.4461 -0.0572 5.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4225 -126.6302 -156.8011 9.3279 -0.2514 0.1209

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