GENERAL INFO

Title: 000036726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 1
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: -935.458616103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5271 -1.2585 1.9090 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2018 -126.7336 -127.2026 -8.6265 -8.3236 -0.5764

JOB |

Energies

Energy Value Units
SCF Done: -935.458610362 Eh
Zero-point correction 0.330050 Eh
Thermal correction to Energy 0.350090 Eh
Thermal correction to Enthalpy 0.351034 Eh
Thermal correction to Gibbs Free Energy 0.278579 Eh
Sum of electronic and zero-point Energies -935.128560 Eh
Sum of electronic and thermal Energies -935.108520 Eh
Sum of electronic and thermal Enthalpies -935.107576 Eh
Sum of electronic and thermal Free Energies -935.180031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6602 -1.1108 1.8895 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3750 -125.0707 -127.5273 -10.3979 -7.5416 -0.0134

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