GENERAL INFO

Title: 000148131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.934318848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5964 -1.0531 -0.3240 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1736 -79.8026 -113.5503 -3.0038 0.9016 1.2031

JOB |

Energies

Energy Value Units
SCF Done: -764.934336486 Eh
Zero-point correction 0.275269 Eh
Thermal correction to Energy 0.292493 Eh
Thermal correction to Enthalpy 0.293437 Eh
Thermal correction to Gibbs Free Energy 0.231432 Eh
Sum of electronic and zero-point Energies -764.659068 Eh
Sum of electronic and thermal Energies -764.641844 Eh
Sum of electronic and thermal Enthalpies -764.640899 Eh
Sum of electronic and thermal Free Energies -764.702904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5437 1.1678 0.3493 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9301 -80.3151 -113.5285 4.0121 -0.9363 1.3398

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