GENERAL INFO

Title: 000114634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -858.959614410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4169 -0.3624 -1.1613 4.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7980 -102.4886 -101.8775 -8.8956 7.4052 -3.4037

JOB |

Energies

Energy Value Units
SCF Done: -858.959577277 Eh
Zero-point correction 0.258014 Eh
Thermal correction to Energy 0.276672 Eh
Thermal correction to Enthalpy 0.277616 Eh
Thermal correction to Gibbs Free Energy 0.208472 Eh
Sum of electronic and zero-point Energies -858.701563 Eh
Sum of electronic and thermal Energies -858.682905 Eh
Sum of electronic and thermal Enthalpies -858.681961 Eh
Sum of electronic and thermal Free Energies -858.751105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4104 0.6317 -1.0651 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1394 -99.7754 -105.5733 -11.2748 0.2381 -1.1408

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