GENERAL INFO

Title: 000258608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -553.951512252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5342 -0.3222 -0.0663 1.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0763 -61.4287 -75.1675 2.2718 1.0019 1.1075

JOB |

Energies

Energy Value Units
SCF Done: -553.951508054 Eh
Zero-point correction 0.181116 Eh
Thermal correction to Energy 0.193366 Eh
Thermal correction to Enthalpy 0.194310 Eh
Thermal correction to Gibbs Free Energy 0.141568 Eh
Sum of electronic and zero-point Energies -553.770392 Eh
Sum of electronic and thermal Energies -553.758142 Eh
Sum of electronic and thermal Enthalpies -553.757198 Eh
Sum of electronic and thermal Free Energies -553.809940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5064 -0.4031 0.1741 1.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4870 -62.2260 -74.7216 -2.2442 0.7410 -2.6957

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