GENERAL INFO

Title: 000094413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -515.971347050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3722 -1.9302 1.2122 9.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4831 -53.5731 -67.1983 2.9096 -1.3489 -0.4614

JOB |

Energies

Energy Value Units
SCF Done: -515.971331317 Eh
Zero-point correction 0.177327 Eh
Thermal correction to Energy 0.188657 Eh
Thermal correction to Enthalpy 0.189602 Eh
Thermal correction to Gibbs Free Energy 0.140389 Eh
Sum of electronic and zero-point Energies -515.794004 Eh
Sum of electronic and thermal Energies -515.782674 Eh
Sum of electronic and thermal Enthalpies -515.781730 Eh
Sum of electronic and thermal Free Energies -515.830942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3183 2.1525 -1.2541 9.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2000 -53.9701 -67.2279 -4.2959 1.4683 0.0671

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