GENERAL INFO

Title: 000052311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -515.913142914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 1.8236 1.0800 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8093 -60.6550 -67.2251 7.8721 -2.2312 -1.1089

JOB |

Energies

Energy Value Units
SCF Done: -515.913152513 Eh
Zero-point correction 0.177834 Eh
Thermal correction to Energy 0.189021 Eh
Thermal correction to Enthalpy 0.189965 Eh
Thermal correction to Gibbs Free Energy 0.139970 Eh
Sum of electronic and zero-point Energies -515.735318 Eh
Sum of electronic and thermal Energies -515.724132 Eh
Sum of electronic and thermal Enthalpies -515.723188 Eh
Sum of electronic and thermal Free Energies -515.773182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 -1.9677 0.7327 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6065 -62.5271 -66.6955 6.5556 3.7257 1.7450

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