GENERAL INFO

Title: 000035345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 1
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: -963.522418347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7640 -0.3346 0.1873 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6398 -136.8650 -140.8209 -2.4478 0.9340 6.7916

JOB |

Energies

Energy Value Units
SCF Done: -963.522235788 Eh
Zero-point correction 0.465972 Eh
Thermal correction to Energy 0.487091 Eh
Thermal correction to Enthalpy 0.488035 Eh
Thermal correction to Gibbs Free Energy 0.415365 Eh
Sum of electronic and zero-point Energies -963.056263 Eh
Sum of electronic and thermal Energies -963.035145 Eh
Sum of electronic and thermal Enthalpies -963.034200 Eh
Sum of electronic and thermal Free Energies -963.106871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7476 0.1510 0.4943 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8039 -131.7893 -146.0238 -1.4655 -1.7228 -0.7921

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