GENERAL INFO

Title: 000016235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.066788027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3293 0.9301 3.5560 4.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6621 -68.1772 -66.9331 -4.1463 -1.3174 2.7653

JOB |

Energies

Energy Value Units
SCF Done: -554.066782335 Eh
Zero-point correction 0.184247 Eh
Thermal correction to Energy 0.195565 Eh
Thermal correction to Enthalpy 0.196509 Eh
Thermal correction to Gibbs Free Energy 0.146849 Eh
Sum of electronic and zero-point Energies -553.882535 Eh
Sum of electronic and thermal Energies -553.871217 Eh
Sum of electronic and thermal Enthalpies -553.870273 Eh
Sum of electronic and thermal Free Energies -553.919933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2823 -3.5950 -0.8934 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4548 -65.5950 -70.5624 3.2055 -3.3348 -0.4426

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