GENERAL INFO

Title: 000048913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30019
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: -784.775211534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 -0.8808 -2.8310 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6199 -98.4157 -103.5454 0.4767 -2.0536 4.3538

JOB |

Energies

Energy Value Units
SCF Done: -784.775178590 Eh
Zero-point correction 0.264095 Eh
Thermal correction to Energy 0.280396 Eh
Thermal correction to Enthalpy 0.281340 Eh
Thermal correction to Gibbs Free Energy 0.217777 Eh
Sum of electronic and zero-point Energies -784.511084 Eh
Sum of electronic and thermal Energies -784.494783 Eh
Sum of electronic and thermal Enthalpies -784.493839 Eh
Sum of electronic and thermal Free Energies -784.557402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 0.7769 2.8903 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9021 -98.8362 -103.0067 -1.0241 2.9987 4.1318

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