GENERAL INFO

Title: 000277793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3
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: -875.980476722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 -2.7998 0.8599 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0438 -121.2891 -106.4561 -4.9193 -12.8643 3.1121

JOB |

Energies

Energy Value Units
SCF Done: -875.980470572 Eh
Zero-point correction 0.255461 Eh
Thermal correction to Energy 0.273111 Eh
Thermal correction to Enthalpy 0.274056 Eh
Thermal correction to Gibbs Free Energy 0.207626 Eh
Sum of electronic and zero-point Energies -875.725010 Eh
Sum of electronic and thermal Energies -875.707359 Eh
Sum of electronic and thermal Enthalpies -875.706415 Eh
Sum of electronic and thermal Free Energies -875.772844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3380 2.0289 -2.1517 2.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6596 -114.1281 -113.9128 12.4669 6.0605 7.4486

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