GENERAL INFO

Title: 000031549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -899.369543089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1504 3.3098 -2.3964 4.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2491 -100.8144 -123.3912 -3.9326 -15.9234 8.3621

JOB |

Energies

Energy Value Units
SCF Done: -899.369490275 Eh
Zero-point correction 0.308251 Eh
Thermal correction to Energy 0.326763 Eh
Thermal correction to Enthalpy 0.327707 Eh
Thermal correction to Gibbs Free Energy 0.258941 Eh
Sum of electronic and zero-point Energies -899.061239 Eh
Sum of electronic and thermal Energies -899.042728 Eh
Sum of electronic and thermal Enthalpies -899.041784 Eh
Sum of electronic and thermal Free Energies -899.110549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 -3.0665 -2.7769 4.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4766 -98.7638 -125.1490 -5.9035 14.6100 -6.2562

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