GENERAL INFO

Title: 000056199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.336629711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1523 -2.3053 2.8146 3.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6166 -79.4606 -77.7581 -4.3516 5.1062 2.2688

JOB |

Energies

Energy Value Units
SCF Done: -557.336631879 Eh
Zero-point correction 0.235074 Eh
Thermal correction to Energy 0.247634 Eh
Thermal correction to Enthalpy 0.248578 Eh
Thermal correction to Gibbs Free Energy 0.195790 Eh
Sum of electronic and zero-point Energies -557.101558 Eh
Sum of electronic and thermal Energies -557.088998 Eh
Sum of electronic and thermal Enthalpies -557.088053 Eh
Sum of electronic and thermal Free Energies -557.140842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 3.1662 1.7800 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9403 -80.6111 -76.1172 -5.5662 -3.0268 -0.7512

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