GENERAL INFO

Title: 000155523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 3
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: -629.103475524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3087 3.5489 0.5135 7.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8717 -74.8190 -77.3480 -5.9316 -0.4668 -0.1263

JOB |

Energies

Energy Value Units
SCF Done: -629.103484090 Eh
Zero-point correction 0.187248 Eh
Thermal correction to Energy 0.199796 Eh
Thermal correction to Enthalpy 0.200740 Eh
Thermal correction to Gibbs Free Energy 0.147070 Eh
Sum of electronic and zero-point Energies -628.916236 Eh
Sum of electronic and thermal Energies -628.903688 Eh
Sum of electronic and thermal Enthalpies -628.902744 Eh
Sum of electronic and thermal Free Energies -628.956414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2800 3.6360 -0.0003 7.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1394 -74.7504 -77.3299 -6.2656 0.0035 -0.0014

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