GENERAL INFO

Title: 000107249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.222571108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2720 0.1085 -0.6300 6.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5802 -75.9674 -76.4239 0.1308 1.0956 2.3770

JOB |

Energies

Energy Value Units
SCF Done: -593.222527223 Eh
Zero-point correction 0.210909 Eh
Thermal correction to Energy 0.223817 Eh
Thermal correction to Enthalpy 0.224761 Eh
Thermal correction to Gibbs Free Energy 0.170200 Eh
Sum of electronic and zero-point Energies -593.011619 Eh
Sum of electronic and thermal Energies -592.998710 Eh
Sum of electronic and thermal Enthalpies -592.997766 Eh
Sum of electronic and thermal Free Energies -593.052327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2706 -0.1575 -0.6314 6.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7523 -76.3745 -75.9960 0.0813 -1.0804 -2.3735

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