GENERAL INFO

Title: 000084796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -555.018582252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8908 0.8739 0.0000 1.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7495 -66.0201 -80.0344 3.9345 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.018559779 Eh
Zero-point correction 0.191846 Eh
Thermal correction to Energy 0.203079 Eh
Thermal correction to Enthalpy 0.204023 Eh
Thermal correction to Gibbs Free Energy 0.155128 Eh
Sum of electronic and zero-point Energies -554.826714 Eh
Sum of electronic and thermal Energies -554.815481 Eh
Sum of electronic and thermal Enthalpies -554.814537 Eh
Sum of electronic and thermal Free Energies -554.863431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 0.7954 0.0000 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9280 -66.7254 -80.0339 4.0671 0.0000 0.0001

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