GENERAL INFO

Title: 000040145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25824
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: -764.928346166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4762 1.1318 2.0790 4.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3485 -98.0512 -110.8466 7.4299 5.7415 -8.0064

JOB |

Energies

Energy Value Units
SCF Done: -764.928285709 Eh
Zero-point correction 0.274770 Eh
Thermal correction to Energy 0.290326 Eh
Thermal correction to Enthalpy 0.291271 Eh
Thermal correction to Gibbs Free Energy 0.229210 Eh
Sum of electronic and zero-point Energies -764.653515 Eh
Sum of electronic and thermal Energies -764.637959 Eh
Sum of electronic and thermal Enthalpies -764.637015 Eh
Sum of electronic and thermal Free Energies -764.699076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4537 1.4501 -1.9118 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0738 -98.9014 -109.4713 -7.1943 5.5028 8.8710

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