GENERAL INFO

Title: 000291652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4
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: -1029.62674093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1337 -0.3322 -1.8015 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6078 -131.8526 -127.3202 26.3898 3.7972 -6.1645

JOB |

Energies

Energy Value Units
SCF Done: -1029.62671216 Eh
Zero-point correction 0.313656 Eh
Thermal correction to Energy 0.335669 Eh
Thermal correction to Enthalpy 0.336613 Eh
Thermal correction to Gibbs Free Energy 0.261453 Eh
Sum of electronic and zero-point Energies -1029.313056 Eh
Sum of electronic and thermal Energies -1029.291043 Eh
Sum of electronic and thermal Enthalpies -1029.290099 Eh
Sum of electronic and thermal Free Energies -1029.365259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1613 1.0694 1.3674 6.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5020 -137.3940 -125.9866 -24.8093 -1.1074 -3.7206

Report data Creative Commons License
This HTML file Creative Commons License