GENERAL INFO

Title: 000040356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.027425186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 0.3389 -0.8210 0.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1256 -90.5184 -96.0495 2.5141 -3.2395 -0.6852

JOB |

Energies

Energy Value Units
SCF Done: -711.027444886 Eh
Zero-point correction 0.294737 Eh
Thermal correction to Energy 0.311364 Eh
Thermal correction to Enthalpy 0.312308 Eh
Thermal correction to Gibbs Free Energy 0.249144 Eh
Sum of electronic and zero-point Energies -710.732708 Eh
Sum of electronic and thermal Energies -710.716081 Eh
Sum of electronic and thermal Enthalpies -710.715137 Eh
Sum of electronic and thermal Free Energies -710.778300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 0.3603 0.8180 0.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4175 -90.4055 -95.9453 -2.4573 -3.1065 0.6728

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