GENERAL INFO

Title: 000245375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.359039097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1649 -0.5468 1.7997 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6010 -102.6796 -94.8377 -15.1130 2.6392 -1.3600

JOB |

Energies

Energy Value Units
SCF Done: -749.359034909 Eh
Zero-point correction 0.315974 Eh
Thermal correction to Energy 0.334259 Eh
Thermal correction to Enthalpy 0.335203 Eh
Thermal correction to Gibbs Free Energy 0.268927 Eh
Sum of electronic and zero-point Energies -749.043061 Eh
Sum of electronic and thermal Energies -749.024776 Eh
Sum of electronic and thermal Enthalpies -749.023832 Eh
Sum of electronic and thermal Free Energies -749.090108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 -0.6823 1.8384 2.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4837 -103.0296 -95.4432 -15.3201 2.3708 -1.1780

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