GENERAL INFO

Title: 000004754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4732
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: -593.309127498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 -5.1863 0.1748 5.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3897 -74.2665 -80.4662 8.9405 0.5154 -0.4088

JOB |

Energies

Energy Value Units
SCF Done: -593.309109171 Eh
Zero-point correction 0.211230 Eh
Thermal correction to Energy 0.223779 Eh
Thermal correction to Enthalpy 0.224724 Eh
Thermal correction to Gibbs Free Energy 0.171599 Eh
Sum of electronic and zero-point Energies -593.097879 Eh
Sum of electronic and thermal Energies -593.085330 Eh
Sum of electronic and thermal Enthalpies -593.084385 Eh
Sum of electronic and thermal Free Energies -593.137511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 -5.2052 0.0065 5.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1800 -74.5393 -80.5138 -8.9193 0.0968 0.0148

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