GENERAL INFO

Title: 000244598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.995215108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 0.0163 -0.6448 0.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6786 -80.5305 -63.8968 -0.2862 4.1019 -0.3428

JOB |

Energies

Energy Value Units
SCF Done: -515.995224645 Eh
Zero-point correction 0.177174 Eh
Thermal correction to Energy 0.188309 Eh
Thermal correction to Enthalpy 0.189253 Eh
Thermal correction to Gibbs Free Energy 0.139664 Eh
Sum of electronic and zero-point Energies -515.818050 Eh
Sum of electronic and thermal Energies -515.806916 Eh
Sum of electronic and thermal Enthalpies -515.805971 Eh
Sum of electronic and thermal Free Energies -515.855561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 0.0015 -0.6596 0.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7905 -80.5388 -63.6946 0.0816 -4.3923 -0.0006

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