GENERAL INFO

Title: 000290699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182436
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: -867.832779321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0651 1.9899 5.6348 6.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0785 -129.9192 -118.1405 11.4193 5.7326 -0.3571

JOB |

Energies

Energy Value Units
SCF Done: -867.832658830 Eh
Zero-point correction 0.393014 Eh
Thermal correction to Energy 0.413770 Eh
Thermal correction to Enthalpy 0.414714 Eh
Thermal correction to Gibbs Free Energy 0.341702 Eh
Sum of electronic and zero-point Energies -867.439645 Eh
Sum of electronic and thermal Energies -867.418889 Eh
Sum of electronic and thermal Enthalpies -867.417945 Eh
Sum of electronic and thermal Free Energies -867.490957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2980 -3.4473 -4.7761 6.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1954 -121.3317 -128.6917 -0.2596 12.9464 5.6374

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