GENERAL INFO

Title: 000111128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -822.091355938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0379 -1.3020 3.0963 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6255 -88.5658 -104.4800 1.6770 7.2428 1.0487

JOB |

Energies

Energy Value Units
SCF Done: -822.091314373 Eh
Zero-point correction 0.273844 Eh
Thermal correction to Energy 0.292377 Eh
Thermal correction to Enthalpy 0.293321 Eh
Thermal correction to Gibbs Free Energy 0.226224 Eh
Sum of electronic and zero-point Energies -821.817471 Eh
Sum of electronic and thermal Energies -821.798938 Eh
Sum of electronic and thermal Enthalpies -821.797994 Eh
Sum of electronic and thermal Free Energies -821.865090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9066 -1.5699 3.0983 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4013 -88.5800 -104.1621 1.4531 7.6532 0.8074

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