GENERAL INFO

Title: 000062281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1077.71604886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 3.3713 0.2585 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4126 -162.5034 -146.4606 -19.9006 -2.6121 -4.8573

JOB |

Energies

Energy Value Units
SCF Done: -1077.71605263 Eh
Zero-point correction 0.478466 Eh
Thermal correction to Energy 0.503967 Eh
Thermal correction to Enthalpy 0.504911 Eh
Thermal correction to Gibbs Free Energy 0.419406 Eh
Sum of electronic and zero-point Energies -1077.237587 Eh
Sum of electronic and thermal Energies -1077.212086 Eh
Sum of electronic and thermal Enthalpies -1077.211141 Eh
Sum of electronic and thermal Free Energies -1077.296647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 3.3826 -0.0696 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9809 -162.9317 -145.9963 19.6383 -1.5191 4.1365

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