GENERAL INFO

Title: 000081274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.915075466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 3.8192 0.0636 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3396 -64.8872 -64.0325 8.6693 -1.1614 -2.8579

JOB |

Energies

Energy Value Units
SCF Done: -478.915083310 Eh
Zero-point correction 0.180593 Eh
Thermal correction to Energy 0.191261 Eh
Thermal correction to Enthalpy 0.192206 Eh
Thermal correction to Gibbs Free Energy 0.141865 Eh
Sum of electronic and zero-point Energies -478.734491 Eh
Sum of electronic and thermal Energies -478.723822 Eh
Sum of electronic and thermal Enthalpies -478.722878 Eh
Sum of electronic and thermal Free Energies -478.773219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 -3.7415 -0.7945 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7769 -62.7028 -64.9476 -8.3750 -0.7628 -2.1295

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