GENERAL INFO

Title: 000116117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.41165500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3110 -0.0959 3.0700 6.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9979 -142.3231 -147.4112 0.6636 1.6701 -2.3722

JOB |

Energies

Energy Value Units
SCF Done: -1095.41159252 Eh
Zero-point correction 0.432869 Eh
Thermal correction to Energy 0.458702 Eh
Thermal correction to Enthalpy 0.459646 Eh
Thermal correction to Gibbs Free Energy 0.374501 Eh
Sum of electronic and zero-point Energies -1094.978723 Eh
Sum of electronic and thermal Energies -1094.952891 Eh
Sum of electronic and thermal Enthalpies -1094.951946 Eh
Sum of electronic and thermal Free Energies -1095.037091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5317 -0.4980 -2.6059 6.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9433 -141.3955 -147.4387 -0.1998 1.7830 -1.3305

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