GENERAL INFO

Title: 000069295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42398
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: -764.948033123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -3.8382 0.0005 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0650 -92.9019 -113.9297 0.0029 -0.6846 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -764.948033218 Eh
Zero-point correction 0.274973 Eh
Thermal correction to Energy 0.290543 Eh
Thermal correction to Enthalpy 0.291487 Eh
Thermal correction to Gibbs Free Energy 0.230544 Eh
Sum of electronic and zero-point Energies -764.673060 Eh
Sum of electronic and thermal Energies -764.657490 Eh
Sum of electronic and thermal Enthalpies -764.656546 Eh
Sum of electronic and thermal Free Energies -764.717489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.8382 0.0006 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0667 -92.7184 -113.9280 -0.0016 0.7170 -0.0006

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