GENERAL INFO

Title: 000114086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 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: -1050.17396076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8542 -3.7063 1.6438 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1313 -132.9622 -136.1649 -9.7185 3.2300 2.8789

JOB |

Energies

Energy Value Units
SCF Done: -1050.17397656 Eh
Zero-point correction 0.296279 Eh
Thermal correction to Energy 0.316018 Eh
Thermal correction to Enthalpy 0.316962 Eh
Thermal correction to Gibbs Free Energy 0.246874 Eh
Sum of electronic and zero-point Energies -1049.877697 Eh
Sum of electronic and thermal Energies -1049.857959 Eh
Sum of electronic and thermal Enthalpies -1049.857015 Eh
Sum of electronic and thermal Free Energies -1049.927103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 3.9207 0.8748 4.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0273 -132.1360 -135.1220 -10.0082 -0.6976 -4.2628

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