GENERAL INFO

Title: 000176464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106795
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: -514.786359867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5305 4.9630 1.1622 6.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3276 -69.0339 -65.5349 3.8297 5.5691 -2.1599

JOB |

Energies

Energy Value Units
SCF Done: -514.786356475 Eh
Zero-point correction 0.157792 Eh
Thermal correction to Energy 0.167153 Eh
Thermal correction to Enthalpy 0.168097 Eh
Thermal correction to Gibbs Free Energy 0.122947 Eh
Sum of electronic and zero-point Energies -514.628564 Eh
Sum of electronic and thermal Energies -514.619203 Eh
Sum of electronic and thermal Enthalpies -514.618259 Eh
Sum of electronic and thermal Free Energies -514.663409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5761 3.8020 0.9775 6.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9969 -66.1810 -65.8726 6.1871 4.5334 -0.7350

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