GENERAL INFO

Title: 000200274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 2
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: -864.413336989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 1.0308 -0.0385 1.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7694 -111.3176 -123.0364 -0.5668 -0.3477 -4.0974

JOB |

Energies

Energy Value Units
SCF Done: -864.413344629 Eh
Zero-point correction 0.340469 Eh
Thermal correction to Energy 0.360737 Eh
Thermal correction to Enthalpy 0.361681 Eh
Thermal correction to Gibbs Free Energy 0.287988 Eh
Sum of electronic and zero-point Energies -864.072876 Eh
Sum of electronic and thermal Energies -864.052607 Eh
Sum of electronic and thermal Enthalpies -864.051663 Eh
Sum of electronic and thermal Free Energies -864.125357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 1.0268 0.0074 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9370 -111.0141 -123.3675 -0.7012 -0.3487 -3.5645

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