GENERAL INFO

Title: 000101987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82351
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: -858.976801787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3384 -3.0990 0.1090 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6516 -104.0851 -103.0944 -2.5549 -0.2710 -4.4583

JOB |

Energies

Energy Value Units
SCF Done: -858.976795204 Eh
Zero-point correction 0.261474 Eh
Thermal correction to Energy 0.277467 Eh
Thermal correction to Enthalpy 0.278411 Eh
Thermal correction to Gibbs Free Energy 0.214981 Eh
Sum of electronic and zero-point Energies -858.715322 Eh
Sum of electronic and thermal Energies -858.699328 Eh
Sum of electronic and thermal Enthalpies -858.698384 Eh
Sum of electronic and thermal Free Energies -858.761814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3221 3.0984 -0.1633 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7649 -104.2545 -102.9423 2.2639 0.2971 -4.3815

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