GENERAL INFO

Title: 000068750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43275
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: -1211.89681073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3792 -2.4722 -1.1373 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8704 -157.8541 -163.0472 22.6121 13.8676 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -1211.89678441 Eh
Zero-point correction 0.497967 Eh
Thermal correction to Energy 0.525851 Eh
Thermal correction to Enthalpy 0.526795 Eh
Thermal correction to Gibbs Free Energy 0.432959 Eh
Sum of electronic and zero-point Energies -1211.398817 Eh
Sum of electronic and thermal Energies -1211.370933 Eh
Sum of electronic and thermal Enthalpies -1211.369989 Eh
Sum of electronic and thermal Free Energies -1211.463825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 -2.5717 0.8724 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0361 -157.7888 -162.8533 -22.8307 11.0178 0.3229

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