GENERAL INFO

Title: 000069138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
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: -401.588741406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 1.0692 0.0009 1.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1476 -44.6144 -58.8553 -4.4135 -0.5035 0.3959

JOB |

Energies

Energy Value Units
SCF Done: -401.588767028 Eh
Zero-point correction 0.146289 Eh
Thermal correction to Energy 0.154945 Eh
Thermal correction to Enthalpy 0.155889 Eh
Thermal correction to Gibbs Free Energy 0.113337 Eh
Sum of electronic and zero-point Energies -401.442478 Eh
Sum of electronic and thermal Energies -401.433822 Eh
Sum of electronic and thermal Enthalpies -401.432878 Eh
Sum of electronic and thermal Free Energies -401.475430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7415 1.0934 0.0080 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9897 -44.9562 -58.8777 4.5250 0.0031 0.0221

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