GENERAL INFO

Title: 000011570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7109
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: -593.310683285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6452 -2.6442 -0.1104 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4167 -70.8339 -80.5101 16.2264 -0.5060 -0.3268

JOB |

Energies

Energy Value Units
SCF Done: -593.310673349 Eh
Zero-point correction 0.211332 Eh
Thermal correction to Energy 0.223883 Eh
Thermal correction to Enthalpy 0.224827 Eh
Thermal correction to Gibbs Free Energy 0.171690 Eh
Sum of electronic and zero-point Energies -593.099341 Eh
Sum of electronic and thermal Energies -593.086791 Eh
Sum of electronic and thermal Enthalpies -593.085846 Eh
Sum of electronic and thermal Free Energies -593.138984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6454 -2.6461 -0.0215 3.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5194 -71.1260 -80.5353 -16.4354 -0.0677 -0.0083

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