GENERAL INFO

Title: 000039096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26523
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: -973.118043391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1978 -4.2451 -0.2086 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2424 -114.1736 -120.6676 10.4658 2.3503 1.6284

JOB |

Energies

Energy Value Units
SCF Done: -973.118029737 Eh
Zero-point correction 0.275669 Eh
Thermal correction to Energy 0.295284 Eh
Thermal correction to Enthalpy 0.296228 Eh
Thermal correction to Gibbs Free Energy 0.221995 Eh
Sum of electronic and zero-point Energies -972.842360 Eh
Sum of electronic and thermal Energies -972.822746 Eh
Sum of electronic and thermal Enthalpies -972.821802 Eh
Sum of electronic and thermal Free Energies -972.896035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7140 4.3555 -0.1606 4.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8317 -120.7890 -120.3952 -6.6264 -3.2054 0.7285

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