GENERAL INFO

Title: 000036757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23621
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: -711.016998974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 2.4546 -0.1724 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5002 -92.1502 -96.6062 -7.4824 -2.3717 -0.6102

JOB |

Energies

Energy Value Units
SCF Done: -711.016993240 Eh
Zero-point correction 0.295682 Eh
Thermal correction to Energy 0.311333 Eh
Thermal correction to Enthalpy 0.312277 Eh
Thermal correction to Gibbs Free Energy 0.252159 Eh
Sum of electronic and zero-point Energies -710.721311 Eh
Sum of electronic and thermal Energies -710.705660 Eh
Sum of electronic and thermal Enthalpies -710.704716 Eh
Sum of electronic and thermal Free Energies -710.764835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2922 2.1435 1.2453 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1114 -94.1427 -95.2034 8.0207 2.0608 2.1794

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