GENERAL INFO

Title: 000037615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25389
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: -973.153028159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 -3.2058 1.3501 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2555 -107.2123 -124.3519 4.1177 -1.7349 -7.1664

JOB |

Energies

Energy Value Units
SCF Done: -973.153024336 Eh
Zero-point correction 0.277305 Eh
Thermal correction to Energy 0.296682 Eh
Thermal correction to Enthalpy 0.297626 Eh
Thermal correction to Gibbs Free Energy 0.225405 Eh
Sum of electronic and zero-point Energies -972.875719 Eh
Sum of electronic and thermal Energies -972.856343 Eh
Sum of electronic and thermal Enthalpies -972.855399 Eh
Sum of electronic and thermal Free Energies -972.927620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4474 3.6679 -0.0618 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9585 -106.1616 -126.9155 -5.8492 -0.1013 0.0319

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