GENERAL INFO

Title: 000095683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.784414704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9963 -4.4778 1.4011 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5388 -100.6877 -104.3604 -3.6973 3.4310 -5.9608

JOB |

Energies

Energy Value Units
SCF Done: -784.784399979 Eh
Zero-point correction 0.263593 Eh
Thermal correction to Energy 0.280051 Eh
Thermal correction to Enthalpy 0.280996 Eh
Thermal correction to Gibbs Free Energy 0.218529 Eh
Sum of electronic and zero-point Energies -784.520807 Eh
Sum of electronic and thermal Energies -784.504349 Eh
Sum of electronic and thermal Enthalpies -784.503404 Eh
Sum of electronic and thermal Free Energies -784.565871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 4.4562 1.1200 4.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6513 -97.1497 -109.1470 3.9837 -0.8263 -1.9514

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