GENERAL INFO

Title: 000195216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 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: -1243.77708860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 -4.3655 2.4752 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8472 -163.7871 -165.6815 3.1632 -7.1565 -4.4820

JOB |

Energies

Energy Value Units
SCF Done: -1243.77703290 Eh
Zero-point correction 0.459602 Eh
Thermal correction to Energy 0.485438 Eh
Thermal correction to Enthalpy 0.486382 Eh
Thermal correction to Gibbs Free Energy 0.398925 Eh
Sum of electronic and zero-point Energies -1243.317431 Eh
Sum of electronic and thermal Energies -1243.291595 Eh
Sum of electronic and thermal Enthalpies -1243.290651 Eh
Sum of electronic and thermal Free Energies -1243.378108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7057 4.6997 -1.6740 5.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5942 -162.8688 -167.1924 -4.1458 6.4387 -3.7791

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