GENERAL INFO

Title: 000136950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69191
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: -897.968831110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3164 -2.2026 -5.4906 5.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0476 -114.2795 -125.5270 -0.1931 -5.9485 0.5549

JOB |

Energies

Energy Value Units
SCF Done: -897.968813015 Eh
Zero-point correction 0.275176 Eh
Thermal correction to Energy 0.291963 Eh
Thermal correction to Enthalpy 0.292907 Eh
Thermal correction to Gibbs Free Energy 0.227971 Eh
Sum of electronic and zero-point Energies -897.693637 Eh
Sum of electronic and thermal Energies -897.676850 Eh
Sum of electronic and thermal Enthalpies -897.675906 Eh
Sum of electronic and thermal Free Energies -897.740842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4806 -5.7553 -1.3205 5.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2639 -120.7968 -118.3361 -5.1135 -3.2035 -5.0450

Report data Creative Commons License
This HTML file Creative Commons License