GENERAL INFO

Title: 000275774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173379
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: -554.085483922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4606 2.3647 0.1281 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1069 -59.1622 -74.4050 2.9566 0.3180 1.5560

JOB |

Energies

Energy Value Units
SCF Done: -554.085442999 Eh
Zero-point correction 0.184156 Eh
Thermal correction to Energy 0.195679 Eh
Thermal correction to Enthalpy 0.196623 Eh
Thermal correction to Gibbs Free Energy 0.147150 Eh
Sum of electronic and zero-point Energies -553.901287 Eh
Sum of electronic and thermal Energies -553.889764 Eh
Sum of electronic and thermal Enthalpies -553.888820 Eh
Sum of electronic and thermal Free Energies -553.938293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 -1.9757 0.0063 3.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4693 -58.4925 -74.5555 -1.5113 -0.0281 -0.0174

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