GENERAL INFO

Title: 000026276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17108
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: -919.500937403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 -2.6284 -1.8848 4.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3138 -113.6661 -129.8251 -5.9955 7.8354 7.0425

JOB |

Energies

Energy Value Units
SCF Done: -919.500941222 Eh
Zero-point correction 0.343488 Eh
Thermal correction to Energy 0.363002 Eh
Thermal correction to Enthalpy 0.363946 Eh
Thermal correction to Gibbs Free Energy 0.292840 Eh
Sum of electronic and zero-point Energies -919.157453 Eh
Sum of electronic and thermal Energies -919.137939 Eh
Sum of electronic and thermal Enthalpies -919.136995 Eh
Sum of electronic and thermal Free Energies -919.208101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4795 -2.6199 -1.7404 4.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3830 -113.6982 -130.5035 -5.5585 8.0764 6.6449

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