GENERAL INFO

Title: 000069050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42801
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: -784.777582528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3108 2.0362 -0.0697 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2309 -100.2854 -101.8757 2.6739 0.5230 0.8166

JOB |

Energies

Energy Value Units
SCF Done: -784.777604248 Eh
Zero-point correction 0.263177 Eh
Thermal correction to Energy 0.279548 Eh
Thermal correction to Enthalpy 0.280492 Eh
Thermal correction to Gibbs Free Energy 0.216549 Eh
Sum of electronic and zero-point Energies -784.514427 Eh
Sum of electronic and thermal Energies -784.498057 Eh
Sum of electronic and thermal Enthalpies -784.497113 Eh
Sum of electronic and thermal Free Energies -784.561056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1496 2.2059 0.0672 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2186 -99.9382 -102.0127 -2.1296 -0.5260 -0.5496

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