GENERAL INFO

Title: 000037812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1
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: -998.004168817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 -1.9743 1.2918 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0136 -122.9081 -146.8242 -0.7365 3.5487 4.5145

JOB |

Energies

Energy Value Units
SCF Done: -998.004111486 Eh
Zero-point correction 0.400484 Eh
Thermal correction to Energy 0.422579 Eh
Thermal correction to Enthalpy 0.423524 Eh
Thermal correction to Gibbs Free Energy 0.348128 Eh
Sum of electronic and zero-point Energies -997.603628 Eh
Sum of electronic and thermal Energies -997.581532 Eh
Sum of electronic and thermal Enthalpies -997.580588 Eh
Sum of electronic and thermal Free Energies -997.655984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 2.0995 1.3022 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3704 -125.0211 -146.9198 -4.4905 -2.1004 -5.4518

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