GENERAL INFO

Title: 000025938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1022.78981605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6913 -0.0895 -0.4355 22.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
1.6039 -134.1506 -134.4402 0.0989 13.6925 -3.1118

JOB |

Energies

Energy Value Units
SCF Done: -1022.78973421 Eh
Zero-point correction 0.477778 Eh
Thermal correction to Energy 0.500243 Eh
Thermal correction to Enthalpy 0.501188 Eh
Thermal correction to Gibbs Free Energy 0.426410 Eh
Sum of electronic and zero-point Energies -1022.311956 Eh
Sum of electronic and thermal Energies -1022.289491 Eh
Sum of electronic and thermal Enthalpies -1022.288547 Eh
Sum of electronic and thermal Free Energies -1022.363324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1283 0.0583 0.3527 21.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5267 -133.6369 -135.0941 0.5504 14.0687 3.0535

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