GENERAL INFO

Title: 000176456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.895342657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5473 0.5889 3.2031 3.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1677 -82.8352 -121.6266 5.7292 -9.6200 8.6539

JOB |

Energies

Energy Value Units
SCF Done: -975.895292373 Eh
Zero-point correction 0.334030 Eh
Thermal correction to Energy 0.354669 Eh
Thermal correction to Enthalpy 0.355613 Eh
Thermal correction to Gibbs Free Energy 0.286560 Eh
Sum of electronic and zero-point Energies -975.561262 Eh
Sum of electronic and thermal Energies -975.540624 Eh
Sum of electronic and thermal Enthalpies -975.539679 Eh
Sum of electronic and thermal Free Energies -975.608732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 0.8053 -2.8744 3.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0148 -81.5850 -123.4250 -4.9066 -9.0923 -5.5551

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