GENERAL INFO

Title: 000251558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154916
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: -554.994847497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 0.4834 0.1947 0.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6294 -72.6628 -79.0210 3.3107 1.5095 3.1416

JOB |

Energies

Energy Value Units
SCF Done: -554.994836497 Eh
Zero-point correction 0.191767 Eh
Thermal correction to Energy 0.202873 Eh
Thermal correction to Enthalpy 0.203817 Eh
Thermal correction to Gibbs Free Energy 0.154234 Eh
Sum of electronic and zero-point Energies -554.803069 Eh
Sum of electronic and thermal Energies -554.791963 Eh
Sum of electronic and thermal Enthalpies -554.791019 Eh
Sum of electronic and thermal Free Energies -554.840603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5763 0.4981 0.0001 0.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1526 -71.0456 -80.3124 4.3509 -0.0045 -0.0005

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