GENERAL INFO

Title: 000178791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -840.036787823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3442 -0.6984 0.2529 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6749 -109.8565 -109.8154 -5.2825 6.6688 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -840.036704182 Eh
Zero-point correction 0.281066 Eh
Thermal correction to Energy 0.297651 Eh
Thermal correction to Enthalpy 0.298595 Eh
Thermal correction to Gibbs Free Energy 0.237027 Eh
Sum of electronic and zero-point Energies -839.755638 Eh
Sum of electronic and thermal Energies -839.739053 Eh
Sum of electronic and thermal Enthalpies -839.738109 Eh
Sum of electronic and thermal Free Energies -839.799678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4354 0.5354 0.1168 1.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8961 -108.2378 -108.9224 -5.5068 -6.4284 1.2301

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