GENERAL INFO

Title: 000121397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -516.973607709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6078 -2.6548 -0.2089 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2860 -62.5207 -72.9857 -11.3675 -1.9413 -0.7704

JOB |

Energies

Energy Value Units
SCF Done: -516.973609365 Eh
Zero-point correction 0.188440 Eh
Thermal correction to Energy 0.198387 Eh
Thermal correction to Enthalpy 0.199331 Eh
Thermal correction to Gibbs Free Energy 0.152107 Eh
Sum of electronic and zero-point Energies -516.785169 Eh
Sum of electronic and thermal Energies -516.775222 Eh
Sum of electronic and thermal Enthalpies -516.774278 Eh
Sum of electronic and thermal Free Energies -516.821503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6010 2.6639 0.2115 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6112 -62.6681 -72.9907 11.2616 1.8934 -0.8526

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