GENERAL INFO

Title: 000176866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 5
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: -1028.67409155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4276 -1.7254 -0.1996 4.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8119 -127.1789 -118.2837 1.2592 4.2115 7.6909

JOB |

Energies

Energy Value Units
SCF Done: -1028.67409240 Eh
Zero-point correction 0.308863 Eh
Thermal correction to Energy 0.329418 Eh
Thermal correction to Enthalpy 0.330362 Eh
Thermal correction to Gibbs Free Energy 0.257760 Eh
Sum of electronic and zero-point Energies -1028.365230 Eh
Sum of electronic and thermal Energies -1028.344675 Eh
Sum of electronic and thermal Enthalpies -1028.343731 Eh
Sum of electronic and thermal Free Energies -1028.416332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4146 1.7673 -0.0857 4.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8746 -127.2298 -118.5300 1.4350 -4.3279 -7.9415

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