GENERAL INFO

Title: 000049025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1098.99780528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2957 -3.8551 -2.4399 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7273 -158.4798 -150.8797 -6.0003 -1.1318 -2.0387

JOB |

Energies

Energy Value Units
SCF Done: -1098.99780711 Eh
Zero-point correction 0.502838 Eh
Thermal correction to Energy 0.529884 Eh
Thermal correction to Enthalpy 0.530828 Eh
Thermal correction to Gibbs Free Energy 0.441359 Eh
Sum of electronic and zero-point Energies -1098.494969 Eh
Sum of electronic and thermal Energies -1098.467924 Eh
Sum of electronic and thermal Enthalpies -1098.466979 Eh
Sum of electronic and thermal Free Energies -1098.556448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3240 -3.9467 2.2730 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6488 -158.9845 -151.0334 5.9900 -0.5937 2.1422

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