GENERAL INFO

Title: 000038228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -898.006349505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0229 -3.1238 -0.1177 5.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4717 -121.2716 -111.6879 -19.2468 -0.2088 -0.5019

JOB |

Energies

Energy Value Units
SCF Done: -898.006339101 Eh
Zero-point correction 0.272096 Eh
Thermal correction to Energy 0.289362 Eh
Thermal correction to Enthalpy 0.290306 Eh
Thermal correction to Gibbs Free Energy 0.225461 Eh
Sum of electronic and zero-point Energies -897.734243 Eh
Sum of electronic and thermal Energies -897.716977 Eh
Sum of electronic and thermal Enthalpies -897.716033 Eh
Sum of electronic and thermal Free Energies -897.780878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7948 -3.4653 -0.0193 5.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0072 -123.3567 -111.6742 -16.6296 0.0284 0.0146

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