GENERAL INFO

Title: 000158625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -802.007628900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 3.5163 -2.7132 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9670 -93.4413 -108.0928 0.4128 6.2624 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -802.007632800 Eh
Zero-point correction 0.274929 Eh
Thermal correction to Energy 0.291285 Eh
Thermal correction to Enthalpy 0.292229 Eh
Thermal correction to Gibbs Free Energy 0.228008 Eh
Sum of electronic and zero-point Energies -801.732704 Eh
Sum of electronic and thermal Energies -801.716348 Eh
Sum of electronic and thermal Enthalpies -801.715403 Eh
Sum of electronic and thermal Free Energies -801.779625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6574 3.4660 2.7469 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6992 -93.6788 -108.2352 -1.4328 5.7744 0.1365

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