GENERAL INFO

Title: 000089033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -476.744957849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6851 0.0063 -0.4908 0.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1459 -73.9973 -58.1158 -0.0908 2.1254 -0.0670

JOB |

Energies

Energy Value Units
SCF Done: -476.744958065 Eh
Zero-point correction 0.149605 Eh
Thermal correction to Energy 0.159512 Eh
Thermal correction to Enthalpy 0.160456 Eh
Thermal correction to Gibbs Free Energy 0.113335 Eh
Sum of electronic and zero-point Energies -476.595353 Eh
Sum of electronic and thermal Energies -476.585446 Eh
Sum of electronic and thermal Enthalpies -476.584502 Eh
Sum of electronic and thermal Free Energies -476.631623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 0.0054 0.4892 0.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9351 -73.9974 -58.1261 0.1033 2.1712 0.0252

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