GENERAL INFO

Title: 000243658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147525
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: -554.069234494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0064 4.0259 0.7042 4.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9116 -65.1104 -74.4648 2.2197 -0.8757 0.7820

JOB |

Energies

Energy Value Units
SCF Done: -554.069289773 Eh
Zero-point correction 0.184388 Eh
Thermal correction to Energy 0.196002 Eh
Thermal correction to Enthalpy 0.196946 Eh
Thermal correction to Gibbs Free Energy 0.146097 Eh
Sum of electronic and zero-point Energies -553.884902 Eh
Sum of electronic and thermal Energies -553.873287 Eh
Sum of electronic and thermal Enthalpies -553.872343 Eh
Sum of electronic and thermal Free Energies -553.923192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8962 4.1387 0.0609 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2328 -65.3087 -74.5309 1.3901 -0.9741 -0.3870

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