GENERAL INFO

Title: 000074903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41761
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: -518.182981767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7660 3.6545 0.1065 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6380 -65.3080 -75.0820 11.0440 -0.2732 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -518.182977823 Eh
Zero-point correction 0.206184 Eh
Thermal correction to Energy 0.218371 Eh
Thermal correction to Enthalpy 0.219315 Eh
Thermal correction to Gibbs Free Energy 0.166301 Eh
Sum of electronic and zero-point Energies -517.976794 Eh
Sum of electronic and thermal Energies -517.964607 Eh
Sum of electronic and thermal Enthalpies -517.963663 Eh
Sum of electronic and thermal Free Energies -518.016677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6199 -3.6821 0.1084 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7113 -66.1932 -75.0806 10.8787 0.2906 -0.0021

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