GENERAL INFO

Title: 000066342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -954.218279879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 -3.8946 -2.8414 5.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4722 -104.9964 -121.8680 4.8751 5.2721 2.7935

JOB |

Energies

Energy Value Units
SCF Done: -954.218276977 Eh
Zero-point correction 0.298100 Eh
Thermal correction to Energy 0.316604 Eh
Thermal correction to Enthalpy 0.317548 Eh
Thermal correction to Gibbs Free Energy 0.251397 Eh
Sum of electronic and zero-point Energies -953.920177 Eh
Sum of electronic and thermal Energies -953.901673 Eh
Sum of electronic and thermal Enthalpies -953.900729 Eh
Sum of electronic and thermal Free Energies -953.966880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 -4.0786 2.5282 5.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1714 -105.1726 -122.8201 -4.8891 5.1923 -1.1943

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