GENERAL INFO

Title: 000070059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -952.006654464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 7.5371 -0.0012 7.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2005 -111.1328 -126.6582 0.0039 0.0036 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -952.006654461 Eh
Zero-point correction 0.266013 Eh
Thermal correction to Energy 0.284345 Eh
Thermal correction to Enthalpy 0.285289 Eh
Thermal correction to Gibbs Free Energy 0.217920 Eh
Sum of electronic and zero-point Energies -951.740641 Eh
Sum of electronic and thermal Energies -951.722310 Eh
Sum of electronic and thermal Enthalpies -951.721365 Eh
Sum of electronic and thermal Free Energies -951.788735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -7.5371 0.0012 7.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2006 -113.3008 -126.6582 -0.0027 -0.0036 -0.0003

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