GENERAL INFO

Title: 000089238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -634.648675997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3758 0.6543 -1.3405 1.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8767 -89.2450 -84.9840 -6.5994 8.9316 1.8662

JOB |

Energies

Energy Value Units
SCF Done: -634.648677934 Eh
Zero-point correction 0.271404 Eh
Thermal correction to Energy 0.284714 Eh
Thermal correction to Enthalpy 0.285658 Eh
Thermal correction to Gibbs Free Energy 0.230447 Eh
Sum of electronic and zero-point Energies -634.377274 Eh
Sum of electronic and thermal Energies -634.363964 Eh
Sum of electronic and thermal Enthalpies -634.363020 Eh
Sum of electronic and thermal Free Energies -634.418231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2836 -0.6901 1.3453 1.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4326 -84.8678 -90.7024 -3.3162 10.4913 -1.0892

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