GENERAL INFO

Title: 000148714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -991.340449831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 1.0469 0.3347 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4019 -126.9486 -132.8243 -11.8943 5.9028 -10.4720

JOB |

Energies

Energy Value Units
SCF Done: -991.340402932 Eh
Zero-point correction 0.295458 Eh
Thermal correction to Energy 0.315329 Eh
Thermal correction to Enthalpy 0.316273 Eh
Thermal correction to Gibbs Free Energy 0.245351 Eh
Sum of electronic and zero-point Energies -991.044944 Eh
Sum of electronic and thermal Energies -991.025074 Eh
Sum of electronic and thermal Enthalpies -991.024129 Eh
Sum of electronic and thermal Free Energies -991.095052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3997 0.9475 0.3253 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2592 -124.9142 -134.1866 -12.9446 4.1375 -9.9545

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