GENERAL INFO

Title: 000002372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1132.45120379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9001 2.4293 -0.3521 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1721 -142.7011 -136.3672 -12.3481 -4.9084 3.8793

JOB |

Energies

Energy Value Units
SCF Done: -1132.45116319 Eh
Zero-point correction 0.432845 Eh
Thermal correction to Energy 0.458906 Eh
Thermal correction to Enthalpy 0.459850 Eh
Thermal correction to Gibbs Free Energy 0.375235 Eh
Sum of electronic and zero-point Energies -1132.018318 Eh
Sum of electronic and thermal Energies -1131.992257 Eh
Sum of electronic and thermal Enthalpies -1131.991313 Eh
Sum of electronic and thermal Free Energies -1132.075928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1747 -3.0234 -0.6789 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8797 -158.2883 -136.8008 -10.9817 5.2030 -2.2348

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