GENERAL INFO

Title: 000110795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109035
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: -899.417266605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 0.2681 -3.1190 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9671 -113.0807 -111.1535 3.1057 -15.5811 -2.7166

JOB |

Energies

Energy Value Units
SCF Done: -899.417240644 Eh
Zero-point correction 0.312865 Eh
Thermal correction to Energy 0.331468 Eh
Thermal correction to Enthalpy 0.332412 Eh
Thermal correction to Gibbs Free Energy 0.263780 Eh
Sum of electronic and zero-point Energies -899.104376 Eh
Sum of electronic and thermal Energies -899.085773 Eh
Sum of electronic and thermal Enthalpies -899.084829 Eh
Sum of electronic and thermal Free Energies -899.153461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 -2.0492 2.3841 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6379 -109.4723 -113.2111 -11.8591 12.1757 -2.5557

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