GENERAL INFO

Title: 000129369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -912.793168127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5842 0.8875 -3.4389 5.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8533 -97.2411 -116.2638 -4.5945 9.5161 -0.8294

JOB |

Energies

Energy Value Units
SCF Done: -912.793130893 Eh
Zero-point correction 0.240848 Eh
Thermal correction to Energy 0.257170 Eh
Thermal correction to Enthalpy 0.258114 Eh
Thermal correction to Gibbs Free Energy 0.196285 Eh
Sum of electronic and zero-point Energies -912.552282 Eh
Sum of electronic and thermal Energies -912.535961 Eh
Sum of electronic and thermal Enthalpies -912.535017 Eh
Sum of electronic and thermal Free Energies -912.596846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7578 -0.1049 3.3135 5.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3688 -100.8919 -116.8408 11.1811 8.7993 -1.8167

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