GENERAL INFO

Title: 000079616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51197
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: -514.789292271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3736 5.1278 -0.0020 5.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3280 -59.2481 -68.1511 -8.0558 0.0147 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -514.789292913 Eh
Zero-point correction 0.156423 Eh
Thermal correction to Energy 0.166508 Eh
Thermal correction to Enthalpy 0.167452 Eh
Thermal correction to Gibbs Free Energy 0.120644 Eh
Sum of electronic and zero-point Energies -514.632870 Eh
Sum of electronic and thermal Energies -514.622785 Eh
Sum of electronic and thermal Enthalpies -514.621841 Eh
Sum of electronic and thermal Free Energies -514.668649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3658 5.1314 -0.0013 5.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5159 -59.5229 -68.1511 -8.3425 0.0111 0.0076

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