GENERAL INFO

Title: 000129773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -939.635291952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5767 -3.0004 -0.2854 3.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7110 -113.3973 -126.8726 -5.9028 -2.3713 -4.7462

JOB |

Energies

Energy Value Units
SCF Done: -939.635280165 Eh
Zero-point correction 0.347399 Eh
Thermal correction to Energy 0.367650 Eh
Thermal correction to Enthalpy 0.368595 Eh
Thermal correction to Gibbs Free Energy 0.297025 Eh
Sum of electronic and zero-point Energies -939.287881 Eh
Sum of electronic and thermal Energies -939.267630 Eh
Sum of electronic and thermal Enthalpies -939.266686 Eh
Sum of electronic and thermal Free Energies -939.338255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6220 -1.3836 -0.8313 3.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2707 -120.5977 -125.4047 -5.1390 -2.1945 -5.0462

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