GENERAL INFO

Title: 000047583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.251398185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8549 0.4959 -4.0683 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9083 -116.0615 -118.3656 -7.9786 6.2468 -12.8460

JOB |

Energies

Energy Value Units
SCF Done: -937.251352678 Eh
Zero-point correction 0.301689 Eh
Thermal correction to Energy 0.320077 Eh
Thermal correction to Enthalpy 0.321022 Eh
Thermal correction to Gibbs Free Energy 0.251738 Eh
Sum of electronic and zero-point Energies -936.949663 Eh
Sum of electronic and thermal Energies -936.931275 Eh
Sum of electronic and thermal Enthalpies -936.930331 Eh
Sum of electronic and thermal Free Energies -936.999615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 -1.8741 -3.6063 4.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0092 -109.7288 -125.7890 -9.6606 -3.8382 9.5756

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