GENERAL INFO

Title: 000074203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42502
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: -593.309599347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3949 0.3227 0.0002 0.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9940 -90.5841 -76.2519 -5.0079 -0.0009 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -593.309589004 Eh
Zero-point correction 0.214372 Eh
Thermal correction to Energy 0.225808 Eh
Thermal correction to Enthalpy 0.226752 Eh
Thermal correction to Gibbs Free Energy 0.176677 Eh
Sum of electronic and zero-point Energies -593.095217 Eh
Sum of electronic and thermal Energies -593.083781 Eh
Sum of electronic and thermal Enthalpies -593.082837 Eh
Sum of electronic and thermal Free Energies -593.132912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 0.3153 -0.0003 0.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7207 -90.7704 -76.2519 4.5345 -0.0008 -0.0017

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