GENERAL INFO

Title: 000121203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -972.607815122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9368 -1.6739 -0.8666 4.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8706 -128.6397 -128.7907 0.6171 -8.0969 3.0217

JOB |

Energies

Energy Value Units
SCF Done: -972.607717460 Eh
Zero-point correction 0.330516 Eh
Thermal correction to Energy 0.351034 Eh
Thermal correction to Enthalpy 0.351978 Eh
Thermal correction to Gibbs Free Energy 0.277846 Eh
Sum of electronic and zero-point Energies -972.277202 Eh
Sum of electronic and thermal Energies -972.256684 Eh
Sum of electronic and thermal Enthalpies -972.255740 Eh
Sum of electronic and thermal Free Energies -972.329871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1402 1.0017 0.9537 4.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3903 -129.9054 -127.1728 -1.9811 7.1400 3.9688

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