GENERAL INFO

Title: 000201867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -672.936827287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 1.4068 -1.4159 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0066 -95.9038 -88.4319 9.2867 -5.0797 4.4667

JOB |

Energies

Energy Value Units
SCF Done: -672.936787419 Eh
Zero-point correction 0.292160 Eh
Thermal correction to Energy 0.307085 Eh
Thermal correction to Enthalpy 0.308030 Eh
Thermal correction to Gibbs Free Energy 0.249258 Eh
Sum of electronic and zero-point Energies -672.644628 Eh
Sum of electronic and thermal Energies -672.629702 Eh
Sum of electronic and thermal Enthalpies -672.628758 Eh
Sum of electronic and thermal Free Energies -672.687529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4244 -1.3436 1.3423 2.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8331 -94.3812 -87.9276 -9.7977 5.0531 3.4930

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