GENERAL INFO

Title: 000045954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31558
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: -989.102468199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9344 2.5723 6.0937 9.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3485 -121.8047 -117.3414 -7.4573 -15.1357 -4.1753

JOB |

Energies

Energy Value Units
SCF Done: -989.102426715 Eh
Zero-point correction 0.263643 Eh
Thermal correction to Energy 0.282412 Eh
Thermal correction to Enthalpy 0.283356 Eh
Thermal correction to Gibbs Free Energy 0.215503 Eh
Sum of electronic and zero-point Energies -988.838784 Eh
Sum of electronic and thermal Energies -988.820015 Eh
Sum of electronic and thermal Enthalpies -988.819071 Eh
Sum of electronic and thermal Free Energies -988.886924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1425 5.5575 3.1521 9.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6911 -114.1196 -123.4604 11.9451 9.7643 -4.2911

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