GENERAL INFO

Title: 000218398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29N3O3
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: -1358.17763773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4946 -1.3769 1.3083 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3807 -169.3007 -179.2234 -18.8840 23.1483 2.8711

JOB |

Energies

Energy Value Units
SCF Done: -1358.17764451 Eh
Zero-point correction 0.495339 Eh
Thermal correction to Energy 0.522762 Eh
Thermal correction to Enthalpy 0.523706 Eh
Thermal correction to Gibbs Free Energy 0.434812 Eh
Sum of electronic and zero-point Energies -1357.682306 Eh
Sum of electronic and thermal Energies -1357.654883 Eh
Sum of electronic and thermal Enthalpies -1357.653939 Eh
Sum of electronic and thermal Free Energies -1357.742832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5892 1.3944 1.0870 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9487 -169.2636 -176.0602 -18.9261 -18.8241 -1.6461

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