GENERAL INFO

Title: 000013082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 3
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: -836.716942088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 1.3752 -0.9433 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7839 -100.7190 -109.9606 2.8104 -3.2122 -7.8410

JOB |

Energies

Energy Value Units
SCF Done: -836.716956556 Eh
Zero-point correction 0.227343 Eh
Thermal correction to Energy 0.243284 Eh
Thermal correction to Enthalpy 0.244228 Eh
Thermal correction to Gibbs Free Energy 0.182491 Eh
Sum of electronic and zero-point Energies -836.489614 Eh
Sum of electronic and thermal Energies -836.473673 Eh
Sum of electronic and thermal Enthalpies -836.472729 Eh
Sum of electronic and thermal Free Energies -836.534466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9556 1.4325 -0.9618 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2431 -101.0008 -110.2414 3.0806 -3.4978 -7.4998

Report data Creative Commons License
This HTML file Creative Commons License