GENERAL INFO

Title: 000039356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26341
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: -518.127338397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1030 1.4398 -0.9751 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7823 -66.7369 -76.3381 -4.1375 -2.7506 -0.1959

JOB |

Energies

Energy Value Units
SCF Done: -518.127339722 Eh
Zero-point correction 0.209907 Eh
Thermal correction to Energy 0.220629 Eh
Thermal correction to Enthalpy 0.221573 Eh
Thermal correction to Gibbs Free Energy 0.173812 Eh
Sum of electronic and zero-point Energies -517.917433 Eh
Sum of electronic and thermal Energies -517.906710 Eh
Sum of electronic and thermal Enthalpies -517.905766 Eh
Sum of electronic and thermal Free Energies -517.953528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 1.4458 0.9661 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7100 -66.8019 -76.4096 4.0732 -2.6170 0.1470

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