GENERAL INFO

Title: 000150634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -595.480756583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3641 2.7637 -1.6812 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0946 -84.1196 -80.1084 -10.4590 5.3874 0.4485

JOB |

Energies

Energy Value Units
SCF Done: -595.480748847 Eh
Zero-point correction 0.243365 Eh
Thermal correction to Energy 0.256184 Eh
Thermal correction to Enthalpy 0.257129 Eh
Thermal correction to Gibbs Free Energy 0.203706 Eh
Sum of electronic and zero-point Energies -595.237384 Eh
Sum of electronic and thermal Energies -595.224564 Eh
Sum of electronic and thermal Enthalpies -595.223620 Eh
Sum of electronic and thermal Free Energies -595.277043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3888 2.7698 1.6208 4.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8613 -84.4669 -79.8521 10.5214 4.9626 -0.3008

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