GENERAL INFO

Title: 000060372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45635
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: -748.457486686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6164 -2.8943 1.8228 16.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8335 -84.8969 -86.7097 -0.0150 -11.8538 -3.1379

JOB |

Energies

Energy Value Units
SCF Done: -748.457512111 Eh
Zero-point correction 0.306966 Eh
Thermal correction to Energy 0.324535 Eh
Thermal correction to Enthalpy 0.325479 Eh
Thermal correction to Gibbs Free Energy 0.260965 Eh
Sum of electronic and zero-point Energies -748.150546 Eh
Sum of electronic and thermal Energies -748.132977 Eh
Sum of electronic and thermal Enthalpies -748.132033 Eh
Sum of electronic and thermal Free Energies -748.196547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8459 2.9094 1.7790 17.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7498 -84.0045 -88.0989 3.4110 9.3228 2.5833

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