GENERAL INFO

Title: 000057016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 4
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: -1171.72290100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4028 0.7461 -1.0430 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4410 -144.2255 -155.4697 -5.5723 -5.4316 -5.7410

JOB |

Energies

Energy Value Units
SCF Done: -1171.72274178 Eh
Zero-point correction 0.458241 Eh
Thermal correction to Energy 0.485568 Eh
Thermal correction to Enthalpy 0.486512 Eh
Thermal correction to Gibbs Free Energy 0.397521 Eh
Sum of electronic and zero-point Energies -1171.264500 Eh
Sum of electronic and thermal Energies -1171.237174 Eh
Sum of electronic and thermal Enthalpies -1171.236229 Eh
Sum of electronic and thermal Free Energies -1171.325221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5077 0.0553 -0.5400 6.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4670 -141.4035 -158.3568 1.5348 -6.6801 -0.1005

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