GENERAL INFO

Title: 000099700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 2
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: -1020.22978155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8741 -1.3491 -2.5805 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8352 -141.3490 -147.4904 -11.4972 -1.1615 3.0161

JOB |

Energies

Energy Value Units
SCF Done: -1020.22970790 Eh
Zero-point correction 0.431946 Eh
Thermal correction to Energy 0.455025 Eh
Thermal correction to Enthalpy 0.455969 Eh
Thermal correction to Gibbs Free Energy 0.378247 Eh
Sum of electronic and zero-point Energies -1019.797762 Eh
Sum of electronic and thermal Energies -1019.774683 Eh
Sum of electronic and thermal Enthalpies -1019.773739 Eh
Sum of electronic and thermal Free Energies -1019.851461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9778 1.2144 2.6099 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7933 -140.5018 -147.4964 10.9438 1.0297 3.2362

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