GENERAL INFO

Title: 000141489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.715652989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3839 -4.2588 0.6437 5.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0063 -55.3732 -68.1243 -8.3266 -0.0186 -1.1477

JOB |

Energies

Energy Value Units
SCF Done: -514.715676498 Eh
Zero-point correction 0.153988 Eh
Thermal correction to Energy 0.164404 Eh
Thermal correction to Enthalpy 0.165348 Eh
Thermal correction to Gibbs Free Energy 0.117985 Eh
Sum of electronic and zero-point Energies -514.561689 Eh
Sum of electronic and thermal Energies -514.551273 Eh
Sum of electronic and thermal Enthalpies -514.550328 Eh
Sum of electronic and thermal Free Energies -514.597692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4849 3.1442 -0.0052 5.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2920 -52.1217 -68.3248 -4.2081 0.0452 0.0039

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