GENERAL INFO

Title: 000232620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138977
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: -554.060248198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7785 -0.4925 2.0257 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2208 -63.7766 -77.4387 2.6478 4.3773 2.4084

JOB |

Energies

Energy Value Units
SCF Done: -554.060261221 Eh
Zero-point correction 0.184864 Eh
Thermal correction to Energy 0.196639 Eh
Thermal correction to Enthalpy 0.197583 Eh
Thermal correction to Gibbs Free Energy 0.144623 Eh
Sum of electronic and zero-point Energies -553.875397 Eh
Sum of electronic and thermal Energies -553.863622 Eh
Sum of electronic and thermal Enthalpies -553.862678 Eh
Sum of electronic and thermal Free Energies -553.915638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 0.3297 -2.0304 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9227 -64.2785 -77.0381 -4.0124 3.3042 2.9372

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