GENERAL INFO

Title: 000297906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO6
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: -1322.04912085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 2.0700 -1.8745 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7906 -170.5643 -165.1823 -3.5901 -11.4204 -7.0762

JOB |

Energies

Energy Value Units
SCF Done: -1322.04913104 Eh
Zero-point correction 0.463981 Eh
Thermal correction to Energy 0.496139 Eh
Thermal correction to Enthalpy 0.497084 Eh
Thermal correction to Gibbs Free Energy 0.397048 Eh
Sum of electronic and zero-point Energies -1321.585150 Eh
Sum of electronic and thermal Energies -1321.552992 Eh
Sum of electronic and thermal Enthalpies -1321.552048 Eh
Sum of electronic and thermal Free Energies -1321.652083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -1.0158 -2.6373 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1830 -176.0585 -162.8892 -1.3497 3.2761 3.6054

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