GENERAL INFO

Title: 000223864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.787777242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0145 -0.3533 -0.7085 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1801 -123.0171 -124.5756 1.3027 0.6903 1.6040

JOB |

Energies

Energy Value Units
SCF Done: -867.787759505 Eh
Zero-point correction 0.390946 Eh
Thermal correction to Energy 0.412637 Eh
Thermal correction to Enthalpy 0.413582 Eh
Thermal correction to Gibbs Free Energy 0.338144 Eh
Sum of electronic and zero-point Energies -867.396813 Eh
Sum of electronic and thermal Energies -867.375122 Eh
Sum of electronic and thermal Enthalpies -867.374178 Eh
Sum of electronic and thermal Free Energies -867.449615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0573 -0.3077 -0.5980 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0198 -122.9345 -124.5416 1.5225 1.3519 1.6683

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