GENERAL INFO

Title: 000155979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.46358465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0668 1.2446 2.8030 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9436 -132.4458 -159.3810 3.9318 -6.6474 -0.3004

JOB |

Energies

Energy Value Units
SCF Done: -1149.46358906 Eh
Zero-point correction 0.432110 Eh
Thermal correction to Energy 0.455737 Eh
Thermal correction to Enthalpy 0.456681 Eh
Thermal correction to Gibbs Free Energy 0.380565 Eh
Sum of electronic and zero-point Energies -1149.031480 Eh
Sum of electronic and thermal Energies -1149.007852 Eh
Sum of electronic and thermal Enthalpies -1149.006908 Eh
Sum of electronic and thermal Free Energies -1149.083024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 -1.2539 2.8140 3.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7190 -132.3752 -159.3175 3.9513 6.2688 0.4986

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