GENERAL INFO

Title: 000070134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.798623699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2813 0.9626 1.1395 1.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9339 -58.3595 -61.8321 2.8516 4.3171 -2.4221

JOB |

Energies

Energy Value Units
SCF Done: -514.798626063 Eh
Zero-point correction 0.156063 Eh
Thermal correction to Energy 0.166404 Eh
Thermal correction to Enthalpy 0.167348 Eh
Thermal correction to Gibbs Free Energy 0.119174 Eh
Sum of electronic and zero-point Energies -514.642563 Eh
Sum of electronic and thermal Energies -514.632222 Eh
Sum of electronic and thermal Enthalpies -514.631278 Eh
Sum of electronic and thermal Free Energies -514.679452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 0.9114 1.1851 1.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7025 -58.0793 -62.4078 2.4113 4.3867 -2.3158

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