GENERAL INFO

Title: 000162602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101285
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: -514.741587833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6861 1.6300 -0.1113 7.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5044 -63.0428 -63.8872 -7.8639 -6.2350 -1.3701

JOB |

Energies

Energy Value Units
SCF Done: -514.741566396 Eh
Zero-point correction 0.154537 Eh
Thermal correction to Energy 0.165536 Eh
Thermal correction to Enthalpy 0.166480 Eh
Thermal correction to Gibbs Free Energy 0.116684 Eh
Sum of electronic and zero-point Energies -514.587029 Eh
Sum of electronic and thermal Energies -514.576030 Eh
Sum of electronic and thermal Enthalpies -514.575086 Eh
Sum of electronic and thermal Free Energies -514.624883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6578 -1.7600 0.0776 7.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2245 -63.0264 -64.2034 -7.6405 6.7282 1.4395

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