GENERAL INFO

Title: 000074758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41960
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: -899.431698718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 0.2316 -3.0239 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4413 -106.7531 -113.9021 -8.5574 -3.5695 1.7907

JOB |

Energies

Energy Value Units
SCF Done: -899.431705669 Eh
Zero-point correction 0.310807 Eh
Thermal correction to Energy 0.330606 Eh
Thermal correction to Enthalpy 0.331550 Eh
Thermal correction to Gibbs Free Energy 0.255547 Eh
Sum of electronic and zero-point Energies -899.120899 Eh
Sum of electronic and thermal Energies -899.101099 Eh
Sum of electronic and thermal Enthalpies -899.100155 Eh
Sum of electronic and thermal Free Energies -899.176159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1044 0.2378 -2.9523 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1813 -104.1666 -114.5938 -7.5445 -2.9586 2.3521

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