GENERAL INFO

Title: 000253397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.056730835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0197 3.3344 0.3065 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7966 -109.6489 -114.1977 -6.5030 -2.5955 7.5574

JOB |

Energies

Energy Value Units
SCF Done: -802.056754395 Eh
Zero-point correction 0.277897 Eh
Thermal correction to Energy 0.293107 Eh
Thermal correction to Enthalpy 0.294051 Eh
Thermal correction to Gibbs Free Energy 0.235345 Eh
Sum of electronic and zero-point Energies -801.778857 Eh
Sum of electronic and thermal Energies -801.763647 Eh
Sum of electronic and thermal Enthalpies -801.762703 Eh
Sum of electronic and thermal Free Energies -801.821410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4496 -3.0879 -0.7834 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4286 -113.5034 -112.0782 3.8509 3.6859 7.0656

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