GENERAL INFO

Title: 000015828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -972.990212879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3280 -0.0546 2.5516 10.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4393 -116.9355 -118.8274 3.5061 3.6445 -3.2001

JOB |

Energies

Energy Value Units
SCF Done: -972.990194114 Eh
Zero-point correction 0.275112 Eh
Thermal correction to Energy 0.294672 Eh
Thermal correction to Enthalpy 0.295616 Eh
Thermal correction to Gibbs Free Energy 0.223004 Eh
Sum of electronic and zero-point Energies -972.715082 Eh
Sum of electronic and thermal Energies -972.695523 Eh
Sum of electronic and thermal Enthalpies -972.694578 Eh
Sum of electronic and thermal Free Energies -972.767190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4679 -1.2617 -1.4225 10.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3466 -114.5963 -120.6684 -1.9654 0.7714 0.8325

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