GENERAL INFO

Title: 000056116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 5
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: -970.934150924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7550 -4.1216 -1.1743 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4056 -106.2918 -118.0043 15.6502 7.4930 3.4942

JOB |

Energies

Energy Value Units
SCF Done: -970.934197149 Eh
Zero-point correction 0.245884 Eh
Thermal correction to Energy 0.264746 Eh
Thermal correction to Enthalpy 0.265690 Eh
Thermal correction to Gibbs Free Energy 0.194786 Eh
Sum of electronic and zero-point Energies -970.688313 Eh
Sum of electronic and thermal Energies -970.669451 Eh
Sum of electronic and thermal Enthalpies -970.668507 Eh
Sum of electronic and thermal Free Energies -970.739412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6694 4.3521 0.2590 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8072 -106.7634 -118.8857 17.1764 -1.9992 0.4178

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