GENERAL INFO

Title: 000162922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -917.339126835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6449 2.9290 -0.0004 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2131 -124.5220 -127.4230 -7.3021 -0.0011 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -917.339118195 Eh
Zero-point correction 0.311677 Eh
Thermal correction to Energy 0.330916 Eh
Thermal correction to Enthalpy 0.331860 Eh
Thermal correction to Gibbs Free Energy 0.263803 Eh
Sum of electronic and zero-point Energies -917.027441 Eh
Sum of electronic and thermal Energies -917.008202 Eh
Sum of electronic and thermal Enthalpies -917.007258 Eh
Sum of electronic and thermal Free Energies -917.075315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6237 2.9482 -0.0004 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2094 -124.6518 -127.4230 -7.6593 -0.0006 0.0007

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