GENERAL INFO

Title: 000064874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.273034034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0978 -0.3129 -2.8282 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9005 -101.3572 -124.6643 -1.9447 4.2879 2.6048

JOB |

Energies

Energy Value Units
SCF Done: -863.272986914 Eh
Zero-point correction 0.319898 Eh
Thermal correction to Energy 0.338016 Eh
Thermal correction to Enthalpy 0.338960 Eh
Thermal correction to Gibbs Free Energy 0.270471 Eh
Sum of electronic and zero-point Energies -862.953089 Eh
Sum of electronic and thermal Energies -862.934971 Eh
Sum of electronic and thermal Enthalpies -862.934027 Eh
Sum of electronic and thermal Free Energies -863.002516 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 0.9206 -2.6830 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7108 -101.4543 -124.8486 -1.0374 -4.5637 2.6989

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