GENERAL INFO

Title: 000247965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.185677570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 -4.1915 0.0005 4.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8376 -71.7967 -85.5413 -2.0194 0.0022 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -630.185675063 Eh
Zero-point correction 0.196989 Eh
Thermal correction to Energy 0.209332 Eh
Thermal correction to Enthalpy 0.210276 Eh
Thermal correction to Gibbs Free Energy 0.157465 Eh
Sum of electronic and zero-point Energies -629.988686 Eh
Sum of electronic and thermal Energies -629.976343 Eh
Sum of electronic and thermal Enthalpies -629.975399 Eh
Sum of electronic and thermal Free Energies -630.028210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 4.1906 -0.0005 4.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7445 -71.9781 -85.5413 2.7262 -0.0024 -0.0028

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