GENERAL INFO

Title: 000089743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2
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: -630.157447795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0151 6.4536 0.0018 7.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9151 -79.2994 -85.8284 3.1653 -0.0007 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -630.157448416 Eh
Zero-point correction 0.193927 Eh
Thermal correction to Energy 0.207281 Eh
Thermal correction to Enthalpy 0.208225 Eh
Thermal correction to Gibbs Free Energy 0.153138 Eh
Sum of electronic and zero-point Energies -629.963522 Eh
Sum of electronic and thermal Energies -629.950168 Eh
Sum of electronic and thermal Enthalpies -629.949223 Eh
Sum of electronic and thermal Free Energies -630.004311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9914 6.4647 -0.0002 7.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8629 -79.4134 -85.8285 -3.1426 -0.0005 -0.0002

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