GENERAL INFO

Title: 000087440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55934
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: -973.161493785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8737 -4.8767 -0.1769 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4004 -104.2513 -127.0598 -5.6630 0.6080 0.3698

JOB |

Energies

Energy Value Units
SCF Done: -973.161493081 Eh
Zero-point correction 0.277251 Eh
Thermal correction to Energy 0.295469 Eh
Thermal correction to Enthalpy 0.296414 Eh
Thermal correction to Gibbs Free Energy 0.229890 Eh
Sum of electronic and zero-point Energies -972.884242 Eh
Sum of electronic and thermal Energies -972.866024 Eh
Sum of electronic and thermal Enthalpies -972.865079 Eh
Sum of electronic and thermal Free Energies -972.931603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2397 -4.8001 0.0041 4.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4693 -104.5443 -127.0810 6.6419 -0.1556 0.1900

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