GENERAL INFO

Title: 000034035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21482
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: -784.741191406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 -0.5362 0.9449 1.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6080 -99.0092 -108.5167 -2.8181 0.5876 -4.1348

JOB |

Energies

Energy Value Units
SCF Done: -784.741215964 Eh
Zero-point correction 0.264299 Eh
Thermal correction to Energy 0.279639 Eh
Thermal correction to Enthalpy 0.280583 Eh
Thermal correction to Gibbs Free Energy 0.222577 Eh
Sum of electronic and zero-point Energies -784.476917 Eh
Sum of electronic and thermal Energies -784.461577 Eh
Sum of electronic and thermal Enthalpies -784.460633 Eh
Sum of electronic and thermal Free Energies -784.518639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 0.4775 -0.9316 1.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0971 -99.3428 -108.4373 2.7472 -0.5931 -4.2263

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