GENERAL INFO

Title: 000274814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3O
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: -1167.50225069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6887 2.3232 -0.3654 5.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2363 -161.5599 -172.8337 8.3160 -7.8417 -6.3024

JOB |

Energies

Energy Value Units
SCF Done: -1167.50224058 Eh
Zero-point correction 0.434746 Eh
Thermal correction to Energy 0.460025 Eh
Thermal correction to Enthalpy 0.460970 Eh
Thermal correction to Gibbs Free Energy 0.372317 Eh
Sum of electronic and zero-point Energies -1167.067495 Eh
Sum of electronic and thermal Energies -1167.042215 Eh
Sum of electronic and thermal Enthalpies -1167.041271 Eh
Sum of electronic and thermal Free Energies -1167.129923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5306 2.6319 -0.2432 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4455 -161.5043 -173.9755 7.6935 -7.1596 -4.6944

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