GENERAL INFO

Title: 000253753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO5
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: -1246.89564295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3243 1.8118 3.7636 6.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5394 -168.5253 -165.0396 -3.2819 1.7953 -6.5808

JOB |

Energies

Energy Value Units
SCF Done: -1246.89560997 Eh
Zero-point correction 0.467497 Eh
Thermal correction to Energy 0.493729 Eh
Thermal correction to Enthalpy 0.494673 Eh
Thermal correction to Gibbs Free Energy 0.410879 Eh
Sum of electronic and zero-point Energies -1246.428113 Eh
Sum of electronic and thermal Energies -1246.401881 Eh
Sum of electronic and thermal Enthalpies -1246.400937 Eh
Sum of electronic and thermal Free Energies -1246.484731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3284 1.4972 3.8946 6.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7866 -167.2527 -166.4700 -3.2512 1.2686 -6.6136

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