GENERAL INFO

Title: 000095045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61302
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: -764.870818139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2832 -0.2556 0.2911 10.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4609 -107.0840 -104.8835 17.0894 -4.7323 -2.8995

JOB |

Energies

Energy Value Units
SCF Done: -764.870789310 Eh
Zero-point correction 0.273193 Eh
Thermal correction to Energy 0.290414 Eh
Thermal correction to Enthalpy 0.291358 Eh
Thermal correction to Gibbs Free Energy 0.227472 Eh
Sum of electronic and zero-point Energies -764.597597 Eh
Sum of electronic and thermal Energies -764.580375 Eh
Sum of electronic and thermal Enthalpies -764.579431 Eh
Sum of electronic and thermal Free Energies -764.643317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2874 -0.1209 0.2278 10.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8067 -103.0700 -108.3336 -16.3177 3.8712 2.7451

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