GENERAL INFO

Title: 000095290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -709.654561912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1373 -3.5308 0.6180 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1881 -99.4691 -99.9157 1.4497 2.4523 -4.4904

JOB |

Energies

Energy Value Units
SCF Done: -709.654541081 Eh
Zero-point correction 0.258960 Eh
Thermal correction to Energy 0.274651 Eh
Thermal correction to Enthalpy 0.275595 Eh
Thermal correction to Gibbs Free Energy 0.214165 Eh
Sum of electronic and zero-point Energies -709.395581 Eh
Sum of electronic and thermal Energies -709.379890 Eh
Sum of electronic and thermal Enthalpies -709.378946 Eh
Sum of electronic and thermal Free Energies -709.440376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.3423 1.3021 3.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0130 -95.4004 -104.3658 -0.8736 -2.0843 -2.1916

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