GENERAL INFO

Title: 000128248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -915.449319975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7137 1.9220 2.7000 4.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2475 -116.7256 -108.1786 -4.5016 11.8393 2.9899

JOB |

Energies

Energy Value Units
SCF Done: -915.449255080 Eh
Zero-point correction 0.298066 Eh
Thermal correction to Energy 0.318018 Eh
Thermal correction to Enthalpy 0.318963 Eh
Thermal correction to Gibbs Free Energy 0.244170 Eh
Sum of electronic and zero-point Energies -915.151189 Eh
Sum of electronic and thermal Energies -915.131237 Eh
Sum of electronic and thermal Enthalpies -915.130293 Eh
Sum of electronic and thermal Free Energies -915.205085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7632 2.2533 2.3532 4.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9391 -115.6794 -109.3971 -3.4719 12.0694 3.9101

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