GENERAL INFO

Title: 000090708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1149.27267042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4258 2.1469 3.6842 4.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5486 -142.7379 -144.9122 -14.7619 -1.7137 14.5919

JOB |

Energies

Energy Value Units
SCF Done: -1149.27267648 Eh
Zero-point correction 0.415070 Eh
Thermal correction to Energy 0.440322 Eh
Thermal correction to Enthalpy 0.441266 Eh
Thermal correction to Gibbs Free Energy 0.355330 Eh
Sum of electronic and zero-point Energies -1148.857607 Eh
Sum of electronic and thermal Energies -1148.832354 Eh
Sum of electronic and thermal Enthalpies -1148.831410 Eh
Sum of electronic and thermal Free Energies -1148.917347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2463 -0.2762 3.0982 4.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7982 -158.3623 -147.6444 -0.8216 6.6165 -8.1061

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