GENERAL INFO

Title: 000264975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.424367585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9932 2.1270 -0.1564 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3661 -109.3482 -117.2394 4.8431 1.8659 4.0373

JOB |

Energies

Energy Value Units
SCF Done: -864.424390686 Eh
Zero-point correction 0.340244 Eh
Thermal correction to Energy 0.360142 Eh
Thermal correction to Enthalpy 0.361086 Eh
Thermal correction to Gibbs Free Energy 0.291287 Eh
Sum of electronic and zero-point Energies -864.084147 Eh
Sum of electronic and thermal Energies -864.064249 Eh
Sum of electronic and thermal Enthalpies -864.063304 Eh
Sum of electronic and thermal Free Energies -864.133104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 -0.2612 0.3872 2.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9000 -108.3207 -118.4638 5.0681 -1.9835 -1.3043

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