GENERAL INFO

Title: 000176679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105516
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: -1071.92707390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1525 -2.2209 0.5296 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1555 -133.8562 -154.5791 -8.7035 -6.5951 4.8925

JOB |

Energies

Energy Value Units
SCF Done: -1071.92697973 Eh
Zero-point correction 0.378493 Eh
Thermal correction to Energy 0.401017 Eh
Thermal correction to Enthalpy 0.401961 Eh
Thermal correction to Gibbs Free Energy 0.325236 Eh
Sum of electronic and zero-point Energies -1071.548487 Eh
Sum of electronic and thermal Energies -1071.525963 Eh
Sum of electronic and thermal Enthalpies -1071.525019 Eh
Sum of electronic and thermal Free Energies -1071.601744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2007 2.2238 0.3919 2.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1026 -133.7809 -151.9717 -6.8042 7.8585 -7.8507

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