GENERAL INFO

Title: 000164710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 3
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: -936.015382869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6245 1.7992 0.5880 1.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5587 -111.5446 -121.7999 13.7201 -4.4506 -2.5030

JOB |

Energies

Energy Value Units
SCF Done: -936.015429564 Eh
Zero-point correction 0.283214 Eh
Thermal correction to Energy 0.299457 Eh
Thermal correction to Enthalpy 0.300402 Eh
Thermal correction to Gibbs Free Energy 0.240319 Eh
Sum of electronic and zero-point Energies -935.732215 Eh
Sum of electronic and thermal Energies -935.715972 Eh
Sum of electronic and thermal Enthalpies -935.715028 Eh
Sum of electronic and thermal Free Energies -935.775111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 1.8085 0.6245 1.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6045 -112.4115 -121.8480 13.8486 -4.2896 -2.1455

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