GENERAL INFO

Title: 000143087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 N 1 O 1
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: -1062.86609560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4781 1.9510 1.7017 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3532 -153.1470 -161.5504 -3.8504 -4.9097 3.4091

JOB |

Energies

Energy Value Units
SCF Done: -1062.86602944 Eh
Zero-point correction 0.507784 Eh
Thermal correction to Energy 0.534647 Eh
Thermal correction to Enthalpy 0.535592 Eh
Thermal correction to Gibbs Free Energy 0.446023 Eh
Sum of electronic and zero-point Energies -1062.358245 Eh
Sum of electronic and thermal Energies -1062.331382 Eh
Sum of electronic and thermal Enthalpies -1062.330438 Eh
Sum of electronic and thermal Free Energies -1062.420006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4792 -2.5458 0.4579 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3583 -152.8458 -162.2914 -7.1171 2.0708 2.1335

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