GENERAL INFO

Title: 000056995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -596.618056756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 1.8921 -0.4660 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0249 -83.5634 -83.4344 5.4994 1.8600 4.6149

JOB |

Energies

Energy Value Units
SCF Done: -596.618052518 Eh
Zero-point correction 0.263095 Eh
Thermal correction to Energy 0.277167 Eh
Thermal correction to Enthalpy 0.278111 Eh
Thermal correction to Gibbs Free Energy 0.221471 Eh
Sum of electronic and zero-point Energies -596.354958 Eh
Sum of electronic and thermal Energies -596.340885 Eh
Sum of electronic and thermal Enthalpies -596.339941 Eh
Sum of electronic and thermal Free Energies -596.396581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7596 -1.8410 0.8070 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9071 -82.6443 -84.9070 -4.9456 -1.4144 4.0330

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