GENERAL INFO

Title: 000285754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.038114139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0227 2.4919 -0.0001 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1741 -58.5308 -80.0714 -1.8970 0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -555.038114551 Eh
Zero-point correction 0.191891 Eh
Thermal correction to Energy 0.203394 Eh
Thermal correction to Enthalpy 0.204338 Eh
Thermal correction to Gibbs Free Energy 0.154634 Eh
Sum of electronic and zero-point Energies -554.846224 Eh
Sum of electronic and thermal Energies -554.834720 Eh
Sum of electronic and thermal Enthalpies -554.833776 Eh
Sum of electronic and thermal Free Energies -554.883481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0145 -2.5019 -0.0001 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6714 -58.5138 -80.0714 -1.7638 0.0006 -0.0003

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