GENERAL INFO

Title: 000025323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17587
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: -514.746682581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4304 1.7121 0.8669 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9333 -57.4369 -67.1650 -10.7825 4.1395 2.7751

JOB |

Energies

Energy Value Units
SCF Done: -514.746682145 Eh
Zero-point correction 0.154656 Eh
Thermal correction to Energy 0.165269 Eh
Thermal correction to Enthalpy 0.166213 Eh
Thermal correction to Gibbs Free Energy 0.118327 Eh
Sum of electronic and zero-point Energies -514.592026 Eh
Sum of electronic and thermal Energies -514.581413 Eh
Sum of electronic and thermal Enthalpies -514.580469 Eh
Sum of electronic and thermal Free Energies -514.628355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4033 -1.8140 0.7939 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7691 -57.9654 -67.3483 -11.0106 -3.9107 -2.9275

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