GENERAL INFO

Title: 000101383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82794
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: -897.996023706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 0.5466 3.8830 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7297 -114.3801 -104.5915 -6.0010 -9.7589 -7.4831

JOB |

Energies

Energy Value Units
SCF Done: -897.996051040 Eh
Zero-point correction 0.273567 Eh
Thermal correction to Energy 0.291628 Eh
Thermal correction to Enthalpy 0.292572 Eh
Thermal correction to Gibbs Free Energy 0.222493 Eh
Sum of electronic and zero-point Energies -897.722484 Eh
Sum of electronic and thermal Energies -897.704423 Eh
Sum of electronic and thermal Enthalpies -897.703479 Eh
Sum of electronic and thermal Free Energies -897.773558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3266 -0.1787 3.9062 3.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7197 -109.9228 -108.4676 0.4037 13.4785 1.9812

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