GENERAL INFO

Title: 000050707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -918.532255822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4872 2.8238 -2.7046 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8694 -128.3568 -123.0925 -2.3218 -3.3179 8.2926

JOB |

Energies

Energy Value Units
SCF Done: -918.532259589 Eh
Zero-point correction 0.334713 Eh
Thermal correction to Energy 0.354191 Eh
Thermal correction to Enthalpy 0.355135 Eh
Thermal correction to Gibbs Free Energy 0.283923 Eh
Sum of electronic and zero-point Energies -918.197547 Eh
Sum of electronic and thermal Energies -918.178068 Eh
Sum of electronic and thermal Enthalpies -918.177124 Eh
Sum of electronic and thermal Free Energies -918.248337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 -2.7502 2.7816 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6964 -128.5628 -123.4405 1.9206 3.7574 8.6834

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