GENERAL INFO

Title: 000191324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -475.500972680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2112 0.4269 -0.0186 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1495 -60.1384 -58.9108 3.0951 -0.9533 0.1330

JOB |

Energies

Energy Value Units
SCF Done: -475.500951192 Eh
Zero-point correction 0.127517 Eh
Thermal correction to Energy 0.135879 Eh
Thermal correction to Enthalpy 0.136824 Eh
Thermal correction to Gibbs Free Energy 0.093614 Eh
Sum of electronic and zero-point Energies -475.373434 Eh
Sum of electronic and thermal Energies -475.365072 Eh
Sum of electronic and thermal Enthalpies -475.364128 Eh
Sum of electronic and thermal Free Energies -475.407337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 0.2736 0.0044 2.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9675 -59.6016 -58.9191 -3.6401 0.0006 -0.0015

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