GENERAL INFO

Title: 000040397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25659
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: -593.277463851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 0.3390 -0.8177 0.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5774 -72.3525 -76.0370 -1.0660 -4.5060 -1.1139

JOB |

Energies

Energy Value Units
SCF Done: -593.277440739 Eh
Zero-point correction 0.211798 Eh
Thermal correction to Energy 0.224412 Eh
Thermal correction to Enthalpy 0.225356 Eh
Thermal correction to Gibbs Free Energy 0.172426 Eh
Sum of electronic and zero-point Energies -593.065643 Eh
Sum of electronic and thermal Energies -593.053029 Eh
Sum of electronic and thermal Enthalpies -593.052085 Eh
Sum of electronic and thermal Free Energies -593.105014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 -0.3255 0.8133 0.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7123 -72.1951 -76.1727 1.0539 4.4325 -0.7255

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