GENERAL INFO

Title: 000089148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58254
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: -514.777776476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5548 -0.9289 -0.1374 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5059 -64.1560 -67.9371 0.4818 0.0135 -0.5385

JOB |

Energies

Energy Value Units
SCF Done: -514.777778137 Eh
Zero-point correction 0.157942 Eh
Thermal correction to Energy 0.167313 Eh
Thermal correction to Enthalpy 0.168257 Eh
Thermal correction to Gibbs Free Energy 0.123942 Eh
Sum of electronic and zero-point Energies -514.619836 Eh
Sum of electronic and thermal Energies -514.610466 Eh
Sum of electronic and thermal Enthalpies -514.609521 Eh
Sum of electronic and thermal Free Energies -514.653836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5616 -0.9248 0.1374 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4789 -64.1922 -67.9379 -0.6322 0.0940 0.5305

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