GENERAL INFO

Title: 000018252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
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: -1211.94067066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8477 0.1635 -0.0270 0.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1905 -161.6858 -161.3416 0.7015 0.4106 5.7484

JOB |

Energies

Energy Value Units
SCF Done: -1211.94066123 Eh
Zero-point correction 0.495738 Eh
Thermal correction to Energy 0.523436 Eh
Thermal correction to Enthalpy 0.524380 Eh
Thermal correction to Gibbs Free Energy 0.434469 Eh
Sum of electronic and zero-point Energies -1211.444923 Eh
Sum of electronic and thermal Energies -1211.417225 Eh
Sum of electronic and thermal Enthalpies -1211.416281 Eh
Sum of electronic and thermal Free Energies -1211.506192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.1718 -0.0555 0.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4895 -160.6494 -162.4142 0.7239 -0.4684 -5.6885

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