GENERAL INFO

Title: 000019054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.128272561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0076 -0.8839 1.0909 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5063 -68.0865 -75.5351 -0.7306 2.4006 0.8004

JOB |

Energies

Energy Value Units
SCF Done: -518.128280401 Eh
Zero-point correction 0.208309 Eh
Thermal correction to Energy 0.219466 Eh
Thermal correction to Enthalpy 0.220410 Eh
Thermal correction to Gibbs Free Energy 0.171771 Eh
Sum of electronic and zero-point Energies -517.919971 Eh
Sum of electronic and thermal Energies -517.908815 Eh
Sum of electronic and thermal Enthalpies -517.907871 Eh
Sum of electronic and thermal Free Energies -517.956510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 0.8374 1.0452 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8131 -68.0772 -75.6489 -0.4903 -1.9340 -0.9850

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