GENERAL INFO

Title: 000021474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14314
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: -762.743935283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9954 -1.5454 -1.7808 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1382 -103.4631 -104.1633 -7.9733 -3.5884 -11.3068

JOB |

Energies

Energy Value Units
SCF Done: -762.743966431 Eh
Zero-point correction 0.245659 Eh
Thermal correction to Energy 0.261494 Eh
Thermal correction to Enthalpy 0.262438 Eh
Thermal correction to Gibbs Free Energy 0.200378 Eh
Sum of electronic and zero-point Energies -762.498307 Eh
Sum of electronic and thermal Energies -762.482473 Eh
Sum of electronic and thermal Enthalpies -762.481528 Eh
Sum of electronic and thermal Free Energies -762.543588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8217 -2.4230 0.0507 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8838 -116.3339 -92.6917 5.1476 2.9672 -1.0927

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