GENERAL INFO

Title: 000031014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.081555968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -0.5549 -0.0600 0.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7728 -78.6556 -98.3231 -8.9752 11.9143 3.5916

JOB |

Energies

Energy Value Units
SCF Done: -748.081548183 Eh
Zero-point correction 0.292140 Eh
Thermal correction to Energy 0.310643 Eh
Thermal correction to Enthalpy 0.311587 Eh
Thermal correction to Gibbs Free Energy 0.245213 Eh
Sum of electronic and zero-point Energies -747.789408 Eh
Sum of electronic and thermal Energies -747.770905 Eh
Sum of electronic and thermal Enthalpies -747.769961 Eh
Sum of electronic and thermal Free Energies -747.836335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 -0.5450 -0.1186 0.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3424 -79.7986 -98.5347 -10.1390 10.9511 6.1055

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