GENERAL INFO

Title: 000058207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -982.170269929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 1.4586 -1.4564 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7084 -129.3298 -140.6955 -0.0626 -4.6551 0.3836

JOB |

Energies

Energy Value Units
SCF Done: -982.170236697 Eh
Zero-point correction 0.424281 Eh
Thermal correction to Energy 0.447600 Eh
Thermal correction to Enthalpy 0.448544 Eh
Thermal correction to Gibbs Free Energy 0.366586 Eh
Sum of electronic and zero-point Energies -981.745955 Eh
Sum of electronic and thermal Energies -981.722636 Eh
Sum of electronic and thermal Enthalpies -981.721692 Eh
Sum of electronic and thermal Free Energies -981.803651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7365 -1.6041 -1.2727 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9086 -129.4032 -140.7034 -0.0505 3.8851 -1.5704

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