GENERAL INFO

Title: 000043174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 2
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: -762.776213592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6607 -4.7242 1.1817 5.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7104 -85.5841 -107.2547 5.8088 -10.8383 -2.2250

JOB |

Energies

Energy Value Units
SCF Done: -762.776167622 Eh
Zero-point correction 0.247506 Eh
Thermal correction to Energy 0.263132 Eh
Thermal correction to Enthalpy 0.264076 Eh
Thermal correction to Gibbs Free Energy 0.203423 Eh
Sum of electronic and zero-point Energies -762.528662 Eh
Sum of electronic and thermal Energies -762.513035 Eh
Sum of electronic and thermal Enthalpies -762.512091 Eh
Sum of electronic and thermal Free Energies -762.572744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7358 4.7842 -0.7567 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8513 -85.7059 -107.9748 -5.8858 9.8133 0.2434

Report data Creative Commons License
This HTML file Creative Commons License