GENERAL INFO

Title: 000142434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76387
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: -515.969828999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8611 -0.7298 -0.0002 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8980 -59.8091 -67.1128 4.6765 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -515.969833532 Eh
Zero-point correction 0.176567 Eh
Thermal correction to Energy 0.187293 Eh
Thermal correction to Enthalpy 0.188237 Eh
Thermal correction to Gibbs Free Energy 0.140366 Eh
Sum of electronic and zero-point Energies -515.793266 Eh
Sum of electronic and thermal Energies -515.782541 Eh
Sum of electronic and thermal Enthalpies -515.781597 Eh
Sum of electronic and thermal Free Energies -515.829468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8891 -0.6956 0.0002 1.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5041 -60.2230 -67.1126 -4.4883 -0.0001 0.0006

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