GENERAL INFO

Title: 000037681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -881.473028849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 -2.2275 -2.6027 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1307 -121.5096 -126.7342 -3.6460 -4.2438 -3.3734

JOB |

Energies

Energy Value Units
SCF Done: -881.473010559 Eh
Zero-point correction 0.338008 Eh
Thermal correction to Energy 0.357542 Eh
Thermal correction to Enthalpy 0.358486 Eh
Thermal correction to Gibbs Free Energy 0.288579 Eh
Sum of electronic and zero-point Energies -881.135002 Eh
Sum of electronic and thermal Energies -881.115469 Eh
Sum of electronic and thermal Enthalpies -881.114525 Eh
Sum of electronic and thermal Free Energies -881.184431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3548 2.6195 -2.2990 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9432 -122.0356 -125.6935 -4.5436 3.8645 3.7252

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