GENERAL INFO

Title: 000094712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61580
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: -514.716102681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2668 4.5110 -0.0098 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8400 -57.9080 -68.3172 -6.9016 -0.1100 0.4721

JOB |

Energies

Energy Value Units
SCF Done: -514.716106183 Eh
Zero-point correction 0.153691 Eh
Thermal correction to Energy 0.164172 Eh
Thermal correction to Enthalpy 0.165116 Eh
Thermal correction to Gibbs Free Energy 0.117541 Eh
Sum of electronic and zero-point Energies -514.562415 Eh
Sum of electronic and thermal Energies -514.551934 Eh
Sum of electronic and thermal Enthalpies -514.550990 Eh
Sum of electronic and thermal Free Energies -514.598565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3146 -4.4760 0.0095 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0678 -58.0550 -68.3259 7.0323 -0.0078 -0.0131

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