GENERAL INFO

Title: 000161959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101429
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: -557.416395453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5690 3.6840 0.0224 5.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1913 -78.2917 -82.1190 -0.9736 -0.0202 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -557.416395532 Eh
Zero-point correction 0.235241 Eh
Thermal correction to Energy 0.248089 Eh
Thermal correction to Enthalpy 0.249033 Eh
Thermal correction to Gibbs Free Energy 0.195294 Eh
Sum of electronic and zero-point Energies -557.181155 Eh
Sum of electronic and thermal Energies -557.168307 Eh
Sum of electronic and thermal Enthalpies -557.167362 Eh
Sum of electronic and thermal Free Energies -557.221102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5724 -3.6798 -0.0041 5.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8065 -78.5492 -82.1194 -0.6013 0.0427 -0.0415

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