GENERAL INFO

Title: 000032489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1071.87649022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7537 -1.0320 -0.1140 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5019 -130.6969 -143.0866 6.6305 5.0169 -4.3536

JOB |

Energies

Energy Value Units
SCF Done: -1071.87639643 Eh
Zero-point correction 0.382997 Eh
Thermal correction to Energy 0.403655 Eh
Thermal correction to Enthalpy 0.404599 Eh
Thermal correction to Gibbs Free Energy 0.331939 Eh
Sum of electronic and zero-point Energies -1071.493400 Eh
Sum of electronic and thermal Energies -1071.472741 Eh
Sum of electronic and thermal Enthalpies -1071.471797 Eh
Sum of electronic and thermal Free Energies -1071.544458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8205 0.9094 -0.1041 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3494 -130.0685 -142.9781 4.8680 -5.2348 4.2401

Report data Creative Commons License
This HTML file Creative Commons License