GENERAL INFO

Title: 000213628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63466086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 0.5905 3.4455 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4058 -153.1480 -164.9160 14.4702 1.1305 -5.6155

JOB |

Energies

Energy Value Units
SCF Done: -1130.63460215 Eh
Zero-point correction 0.452573 Eh
Thermal correction to Energy 0.477174 Eh
Thermal correction to Enthalpy 0.478119 Eh
Thermal correction to Gibbs Free Energy 0.393332 Eh
Sum of electronic and zero-point Energies -1130.182029 Eh
Sum of electronic and thermal Energies -1130.157428 Eh
Sum of electronic and thermal Enthalpies -1130.156484 Eh
Sum of electronic and thermal Free Energies -1130.241270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4841 0.1229 -3.7635 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6533 -151.6387 -166.3021 -13.8579 1.0914 4.8809

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