GENERAL INFO

Title: 000205837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO
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: -985.545034453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0764 -0.0649 1.2617 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2159 -146.3961 -142.1404 2.8854 -3.2377 -0.6124

JOB |

Energies

Energy Value Units
SCF Done: -985.544931322 Eh
Zero-point correction 0.484479 Eh
Thermal correction to Energy 0.506085 Eh
Thermal correction to Enthalpy 0.507030 Eh
Thermal correction to Gibbs Free Energy 0.432929 Eh
Sum of electronic and zero-point Energies -985.060452 Eh
Sum of electronic and thermal Energies -985.038846 Eh
Sum of electronic and thermal Enthalpies -985.037902 Eh
Sum of electronic and thermal Free Energies -985.112002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0688 0.4912 1.1722 1.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0816 -146.8710 -142.0874 1.5536 3.3119 0.9463

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