GENERAL INFO

Title: 000201215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 4
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: -989.072571430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0956 2.7373 -0.0604 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7324 -126.7800 -113.4467 2.1568 8.9286 5.7149

JOB |

Energies

Energy Value Units
SCF Done: -989.072619290 Eh
Zero-point correction 0.265467 Eh
Thermal correction to Energy 0.284218 Eh
Thermal correction to Enthalpy 0.285162 Eh
Thermal correction to Gibbs Free Energy 0.213707 Eh
Sum of electronic and zero-point Energies -988.807152 Eh
Sum of electronic and thermal Energies -988.788402 Eh
Sum of electronic and thermal Enthalpies -988.787457 Eh
Sum of electronic and thermal Free Energies -988.858912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1654 2.4032 1.1324 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4751 -119.5721 -120.8858 -5.0616 8.2919 -8.8698

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