GENERAL INFO

Title: 000148789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -953.036732660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 1.2026 -1.0057 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3528 -114.4776 -128.6163 -2.4397 -1.6819 -3.7646

JOB |

Energies

Energy Value Units
SCF Done: -953.036723255 Eh
Zero-point correction 0.273417 Eh
Thermal correction to Energy 0.292112 Eh
Thermal correction to Enthalpy 0.293056 Eh
Thermal correction to Gibbs Free Energy 0.224051 Eh
Sum of electronic and zero-point Energies -952.763307 Eh
Sum of electronic and thermal Energies -952.744612 Eh
Sum of electronic and thermal Enthalpies -952.743668 Eh
Sum of electronic and thermal Free Energies -952.812672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9921 -1.3387 -0.4964 2.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1615 -113.3054 -129.4508 -3.2196 1.3840 -1.4603

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