GENERAL INFO

Title: 000182107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.816542159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 2.7964 -1.6372 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0191 -85.4537 -86.8481 -4.5563 -1.3928 -1.1073

JOB |

Energies

Energy Value Units
SCF Done: -597.816567332 Eh
Zero-point correction 0.287311 Eh
Thermal correction to Energy 0.301637 Eh
Thermal correction to Enthalpy 0.302581 Eh
Thermal correction to Gibbs Free Energy 0.245106 Eh
Sum of electronic and zero-point Energies -597.529256 Eh
Sum of electronic and thermal Energies -597.514930 Eh
Sum of electronic and thermal Enthalpies -597.513986 Eh
Sum of electronic and thermal Free Energies -597.571461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7502 2.8230 1.6211 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8831 -85.3033 -87.3481 4.3260 -1.4904 0.6508

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