GENERAL INFO

Title: 000006808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3344
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: -514.811214310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9307 -0.6731 -0.8979 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6724 -74.3181 -61.4479 7.3462 2.1669 -3.7829

JOB |

Energies

Energy Value Units
SCF Done: -514.811243658 Eh
Zero-point correction 0.158456 Eh
Thermal correction to Energy 0.167506 Eh
Thermal correction to Enthalpy 0.168450 Eh
Thermal correction to Gibbs Free Energy 0.123580 Eh
Sum of electronic and zero-point Energies -514.652788 Eh
Sum of electronic and thermal Energies -514.643738 Eh
Sum of electronic and thermal Enthalpies -514.642794 Eh
Sum of electronic and thermal Free Energies -514.687664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9908 -0.4928 0.8838 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5434 -74.9496 -61.9509 -6.4653 2.2014 4.6741

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