GENERAL INFO

Title: 000039130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 4
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: -991.564067925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3183 -1.8568 -1.1826 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5002 -117.6492 -129.7589 2.1751 -4.9563 -1.0141

JOB |

Energies

Energy Value Units
SCF Done: -991.564043934 Eh
Zero-point correction 0.309465 Eh
Thermal correction to Energy 0.329415 Eh
Thermal correction to Enthalpy 0.330360 Eh
Thermal correction to Gibbs Free Energy 0.260246 Eh
Sum of electronic and zero-point Energies -991.254579 Eh
Sum of electronic and thermal Energies -991.234629 Eh
Sum of electronic and thermal Enthalpies -991.233684 Eh
Sum of electronic and thermal Free Energies -991.303798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 -1.3821 -1.7222 2.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3401 -118.5086 -129.0601 3.3640 -4.2316 2.9432

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