GENERAL INFO

Title: 000061090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 2
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: -914.985440645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.8435 -0.8508 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8002 -129.6731 -105.3307 -0.0015 0.0043 -0.6817

JOB |

Energies

Energy Value Units
SCF Done: -914.985484066 Eh
Zero-point correction 0.265174 Eh
Thermal correction to Energy 0.282717 Eh
Thermal correction to Enthalpy 0.283661 Eh
Thermal correction to Gibbs Free Energy 0.217991 Eh
Sum of electronic and zero-point Energies -914.720310 Eh
Sum of electronic and thermal Energies -914.702767 Eh
Sum of electronic and thermal Enthalpies -914.701823 Eh
Sum of electronic and thermal Free Energies -914.767493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -3.5255 1.7518 3.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7955 -128.1025 -107.2783 0.0310 0.0475 6.5546

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