GENERAL INFO

Title: 000214324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.47218707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6063 -0.1119 2.3842 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2464 -154.9955 -144.5740 -5.9495 -7.5662 -6.4326

JOB |

Energies

Energy Value Units
SCF Done: -1059.47225903 Eh
Zero-point correction 0.460184 Eh
Thermal correction to Energy 0.484785 Eh
Thermal correction to Enthalpy 0.485729 Eh
Thermal correction to Gibbs Free Energy 0.403617 Eh
Sum of electronic and zero-point Energies -1059.012075 Eh
Sum of electronic and thermal Energies -1058.987475 Eh
Sum of electronic and thermal Enthalpies -1058.986530 Eh
Sum of electronic and thermal Free Energies -1059.068642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9445 -1.8942 -1.2593 2.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0750 -154.7072 -146.9224 7.5828 -1.3666 6.9826

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