GENERAL INFO

Title: 000236613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136266
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: -867.787043764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 1.9386 -1.2223 2.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5285 -126.9303 -123.9452 -1.6166 -0.4476 10.8470

JOB |

Energies

Energy Value Units
SCF Done: -867.786975945 Eh
Zero-point correction 0.392857 Eh
Thermal correction to Energy 0.414150 Eh
Thermal correction to Enthalpy 0.415094 Eh
Thermal correction to Gibbs Free Energy 0.339982 Eh
Sum of electronic and zero-point Energies -867.394119 Eh
Sum of electronic and thermal Energies -867.372826 Eh
Sum of electronic and thermal Enthalpies -867.371882 Eh
Sum of electronic and thermal Free Energies -867.446994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1933 -1.0852 -1.5013 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1227 -122.5771 -128.3344 0.9877 3.9127 -9.9819

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