GENERAL INFO

Title: 000088825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56205
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: -554.028209405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 4.2355 0.6051 4.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9375 -65.2317 -75.2871 2.8612 -4.0051 -0.9084

JOB |

Energies

Energy Value Units
SCF Done: -554.028206676 Eh
Zero-point correction 0.182816 Eh
Thermal correction to Energy 0.194658 Eh
Thermal correction to Enthalpy 0.195602 Eh
Thermal correction to Gibbs Free Energy 0.144473 Eh
Sum of electronic and zero-point Energies -553.845391 Eh
Sum of electronic and thermal Energies -553.833549 Eh
Sum of electronic and thermal Enthalpies -553.832605 Eh
Sum of electronic and thermal Free Energies -553.883734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9167 -4.2216 0.8795 4.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5584 -65.6985 -75.4281 3.4460 3.7067 0.4691

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