GENERAL INFO

Title: 000056081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36709
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: -554.051786744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2496 2.2998 1.1177 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5316 -63.5053 -71.7132 7.0376 8.4168 5.0522

JOB |

Energies

Energy Value Units
SCF Done: -554.051751088 Eh
Zero-point correction 0.183172 Eh
Thermal correction to Energy 0.195438 Eh
Thermal correction to Enthalpy 0.196382 Eh
Thermal correction to Gibbs Free Energy 0.144604 Eh
Sum of electronic and zero-point Energies -553.868579 Eh
Sum of electronic and thermal Energies -553.856313 Eh
Sum of electronic and thermal Enthalpies -553.855369 Eh
Sum of electronic and thermal Free Energies -553.907147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -2.5489 0.8588 2.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0943 -63.4689 -73.5551 7.9392 -7.4808 -2.6292

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