GENERAL INFO

Title: 000089591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57973
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: -897.988231786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8104 -2.7002 -0.0741 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3407 -106.4769 -121.7915 9.3064 0.4077 0.2576

JOB |

Energies

Energy Value Units
SCF Done: -897.988221466 Eh
Zero-point correction 0.273238 Eh
Thermal correction to Energy 0.291312 Eh
Thermal correction to Enthalpy 0.292256 Eh
Thermal correction to Gibbs Free Energy 0.225045 Eh
Sum of electronic and zero-point Energies -897.714984 Eh
Sum of electronic and thermal Energies -897.696909 Eh
Sum of electronic and thermal Enthalpies -897.695965 Eh
Sum of electronic and thermal Free Energies -897.763177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9030 2.6015 -0.0032 3.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2392 -106.7838 -121.7971 -8.9752 -0.0079 0.0161

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