GENERAL INFO

Title: 000151021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99542
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: -973.150281236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4849 -3.4976 -3.0563 4.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7202 -118.1886 -116.4995 7.8351 2.9414 -5.6982

JOB |

Energies

Energy Value Units
SCF Done: -973.150264147 Eh
Zero-point correction 0.277425 Eh
Thermal correction to Energy 0.296455 Eh
Thermal correction to Enthalpy 0.297399 Eh
Thermal correction to Gibbs Free Energy 0.226753 Eh
Sum of electronic and zero-point Energies -972.872839 Eh
Sum of electronic and thermal Energies -972.853809 Eh
Sum of electronic and thermal Enthalpies -972.852865 Eh
Sum of electronic and thermal Free Energies -972.923511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5479 3.3261 3.2124 4.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2597 -117.8460 -117.1953 -7.9917 -3.4900 -5.8979

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