GENERAL INFO

Title: 000069051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -553.973085325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5141 -0.0021 -0.0370 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8018 -65.0282 -71.6658 -0.0111 0.3598 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -553.973085368 Eh
Zero-point correction 0.181981 Eh
Thermal correction to Energy 0.192979 Eh
Thermal correction to Enthalpy 0.193923 Eh
Thermal correction to Gibbs Free Energy 0.143928 Eh
Sum of electronic and zero-point Energies -553.791104 Eh
Sum of electronic and thermal Energies -553.780107 Eh
Sum of electronic and thermal Enthalpies -553.779163 Eh
Sum of electronic and thermal Free Energies -553.829158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5139 -0.0008 0.0571 5.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4492 -65.0282 -71.6633 0.0031 -0.3383 -0.0113

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