GENERAL INFO

Title: 000209810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -919.512849686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5869 -0.7439 0.1023 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3873 -121.9817 -133.1521 -0.5547 0.6232 4.6262

JOB |

Energies

Energy Value Units
SCF Done: -919.512808780 Eh
Zero-point correction 0.342856 Eh
Thermal correction to Energy 0.363304 Eh
Thermal correction to Enthalpy 0.364248 Eh
Thermal correction to Gibbs Free Energy 0.291393 Eh
Sum of electronic and zero-point Energies -919.169953 Eh
Sum of electronic and thermal Energies -919.149505 Eh
Sum of electronic and thermal Enthalpies -919.148561 Eh
Sum of electronic and thermal Free Energies -919.221415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5498 0.8657 -0.0777 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3248 -121.1956 -133.9080 1.1250 0.2476 3.5560

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