GENERAL INFO

Title: 000207778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.599680822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1460 -1.0934 1.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9828 -70.0909 -57.8334 -0.0065 0.0013 2.6860

JOB |

Energies

Energy Value Units
SCF Done: -514.599739068 Eh
Zero-point correction 0.154291 Eh
Thermal correction to Energy 0.163283 Eh
Thermal correction to Enthalpy 0.164227 Eh
Thermal correction to Gibbs Free Energy 0.121241 Eh
Sum of electronic and zero-point Energies -514.445448 Eh
Sum of electronic and thermal Energies -514.436457 Eh
Sum of electronic and thermal Enthalpies -514.435512 Eh
Sum of electronic and thermal Free Energies -514.478498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2763 1.0681 1.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9824 -69.3413 -58.7234 -0.0001 0.0000 3.9270

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