GENERAL INFO

Title: 000077857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53591
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: -899.437018032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.4760 -2.8442 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2274 -103.6821 -111.8544 -1.4622 -0.9120 8.5463

JOB |

Energies

Energy Value Units
SCF Done: -899.436971684 Eh
Zero-point correction 0.308036 Eh
Thermal correction to Energy 0.328276 Eh
Thermal correction to Enthalpy 0.329220 Eh
Thermal correction to Gibbs Free Energy 0.256003 Eh
Sum of electronic and zero-point Energies -899.128936 Eh
Sum of electronic and thermal Energies -899.108696 Eh
Sum of electronic and thermal Enthalpies -899.107752 Eh
Sum of electronic and thermal Free Energies -899.180969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3735 -0.1032 -2.8587 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8489 -102.2762 -112.9199 0.5736 1.7879 7.5970

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