GENERAL INFO

Title: 000060370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.473451899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8409 1.8979 0.6666 2.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5370 -66.2335 -92.2628 -15.7667 -3.2800 1.1539

JOB |

Energies

Energy Value Units
SCF Done: -748.473455631 Eh
Zero-point correction 0.308219 Eh
Thermal correction to Energy 0.325205 Eh
Thermal correction to Enthalpy 0.326150 Eh
Thermal correction to Gibbs Free Energy 0.264453 Eh
Sum of electronic and zero-point Energies -748.165237 Eh
Sum of electronic and thermal Energies -748.148250 Eh
Sum of electronic and thermal Enthalpies -748.147306 Eh
Sum of electronic and thermal Free Energies -748.209003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9876 -1.3832 0.3989 2.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2755 -65.5969 -92.4550 -16.5786 -0.8922 -0.3330

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