GENERAL INFO

Title: 000045321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.71502409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 0.8863 -3.7838 5.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6805 -131.4371 -139.9015 -8.7334 5.1248 3.6723

JOB |

Energies

Energy Value Units
SCF Done: -1037.71503209 Eh
Zero-point correction 0.455324 Eh
Thermal correction to Energy 0.481741 Eh
Thermal correction to Enthalpy 0.482685 Eh
Thermal correction to Gibbs Free Energy 0.394169 Eh
Sum of electronic and zero-point Energies -1037.259708 Eh
Sum of electronic and thermal Energies -1037.233291 Eh
Sum of electronic and thermal Enthalpies -1037.232347 Eh
Sum of electronic and thermal Free Energies -1037.320863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0624 -0.7274 -3.7058 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2872 -132.3187 -140.4143 -7.4586 -4.7991 -4.3962

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